propyl 3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoate

C33H50O6 — CID 56970050

IUPACpropyl 3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoate
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC#CC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@H](OCCC(=O)OCCC)[C@@H]1O
InChIInChI=1S/C33H50O6/c1-7-19-38-29(35)16-20-39-31-28(34)21-25(23(3)30(31)36)13-12-24-11-9-18-33(6)26(14-15-27(24)33)22(2)10-8-17-32(4,5)37/h12-13,22,26-28,30-31,34,36-37H,3,7,9-11,14-16,18-21H2,1-2,4-6H3/b24-12+,25-13-/t22-,26-,27+,28-,30-,31+,33-/m1/s1
InChIKeyHRIHNEAOHLQBKR-BQSAURBZSA-N
MW542.76 g/mol
LogP5.27
Rot. Bonds9

About propyl 3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoate

propyl 3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoate (PubChem CID 56970050) has the molecular formula C33H50O6 and a molecular weight of 542.76 g/mol. Its IUPAC name is propyl 3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoate.

Molecular Properties

Compound Namepropyl 3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoate
PubChem CID56970050
Molecular FormulaC33H50O6
Molecular Weight542.76 g/mol
Exact Mass542.36
IUPAC Namepropyl 3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoate
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC#CC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@H](OCCC(=O)OCCC)[C@@H]1O
InChIInChI=1S/C33H50O6/c1-7-19-38-29(35)16-20-39-31-28(34)21-25(23(3)30(31)36)13-12-24-11-9-18-33(6)26(14-15-27(24)33)22(2)10-8-17-32(4,5)37/h12-13,22,26-28,30-31,34,36-37H,3,7,9-11,14-16,18-21H2,1-2,4-6H3/b24-12+,25-13-/t22-,26-,27+,28-,30-,31+,33-/m1/s1
InChIKeyHRIHNEAOHLQBKR-BQSAURBZSA-N
XLogP5.27
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze propyl 3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoate with MolForge

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Related Compounds

3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoyloxymethyl 2,2-dimethylpropanoate
CID 56970272
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 137350067
(1R,2S,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[2-[1-(hydroxymethyl)cyclopropyl]ethyl]-4-methylidenecyclohexane-1,3-diol
CID 118227549
(1R,2S,3S,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol
CID 87490920
cis-(1R,3R,5Z)-5-[(2E)-2-[(3aS,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol
CID 147596026
(5E)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxy-3-methylbutoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one
CID 53387499
(1R,2S,3S,5Z)-5-[2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(4-hydroxybutoxy)-4-methylidenecyclohexane-1,3-diol
CID 88636944
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6,7-dihydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10320398
(6R)-6-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol
CID 149085434
(5R)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one
CID 11409441
5-[2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-[3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one
CID 11684760
(1R,2R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-ethyl-4-methylidenecyclohexane-1,3-diol
CID 54343824

Frequently Asked Questions

What is the IUPAC name of propyl 3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoate?
The IUPAC name of propyl 3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoate (CID 56970050) is propyl 3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoate.
What is the SMILES notation for propyl 3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoate?
The canonical SMILES for propyl 3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoate is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC#CC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@H](OCCC(=O)OCCC)[C@@H]1O.
What is the InChIKey of propyl 3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoate?
The InChIKey is HRIHNEAOHLQBKR-BQSAURBZSA-N. The full InChI is InChI=1S/C33H50O6/c1-7-19-38-29(35)16-20-39-31-28(34)21-25(23(3)30(31)36)13-12-24-11-9-18-33(6)26(14-15-27(24)33)22(2)10-8-17-32(4,5)37/h12-13,22,26-28,30-31,34,36-37H,3,7,9-11,14-16,18-21H2,1-2,4-6H3/b24-12+,25-13-/t22-,26-,27+,28-,30-,31+,33-/m1/s1.
What are the key properties of propyl 3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoate?
propyl 3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoate has a molecular weight of 542.76 g/mol, XLogP of 5.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoate is sourced from PubChem (CID 56970050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).