methyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate

C29H42O5 — CID 91018416

IUPACmethyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate
SMILESC=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C=C[C@H](O)C4(C(=O)OC)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C29H42O5/c1-18(7-12-26(32)29(14-15-29)27(33)34-4)23-10-11-24-20(6-5-13-28(23,24)3)8-9-21-16-22(30)17-25(31)19(21)2/h7-9,12,18,22-26,30-32H,2,5-6,10-11,13-17H2,1,3-4H3/t18-,22-,23-,24+,25+,26+,28-/m1/s1
InChIKeyYQJQIYZTNQHPTH-JSCVCYLFSA-N
MW470.65 g/mol
LogP4.63
Rot. Bonds6

About methyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate

methyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate (PubChem CID 91018416) has the molecular formula C29H42O5 and a molecular weight of 470.65 g/mol. Its IUPAC name is methyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate
PubChem CID91018416
Molecular FormulaC29H42O5
Molecular Weight470.65 g/mol
Exact Mass470.30
IUPAC Namemethyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate
SMILESC=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C=C[C@H](O)C4(C(=O)OC)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C29H42O5/c1-18(7-12-26(32)29(14-15-29)27(33)34-4)23-10-11-24-20(6-5-13-28(23,24)3)8-9-21-16-22(30)17-25(31)19(21)2/h7-9,12,18,22-26,30-32H,2,5-6,10-11,13-17H2,1,3-4H3/t18-,22-,23-,24+,25+,26+,28-/m1/s1
InChIKeyYQJQIYZTNQHPTH-JSCVCYLFSA-N
XLogP4.63
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.65
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

2-methylpropyl 1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate
CID 10311470
1-[1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]-2,2,3,3,3-pentafluoropropan-1-one
CID 57208166
(2E,4E)-1-[1-[(E,1R,4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]hexa-2,4-dien-1-one
CID 59885275
1-[1-[(E,1R,4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]pentan-1-one
CID 59885292
1-[1-[(E,1R,4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]heptan-1-one
CID 59885319
trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90700971
(1R,5Z)-5-[(2E)-2-[(1R)-7a-methyl-1-[(E,2R)-5-methylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 58899344
1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N-heptylcyclopropane-1-carboxamide
CID 10231109
cis-(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87339830
trans-(1R,3S,5E)-5-[(2E)-2-[1-[(E,2R,5R)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 44593760
cis-(1S,3S,5Z)-5-[(2Z)-2-[(1R,3aR,7aR)-1-[(E,2S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 126843202
(3S)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87694004

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate (CID 91018416) is methyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C=C[C@H](O)C4(C(=O)OC)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of methyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate?
The InChIKey is YQJQIYZTNQHPTH-JSCVCYLFSA-N. The full InChI is InChI=1S/C29H42O5/c1-18(7-12-26(32)29(14-15-29)27(33)34-4)23-10-11-24-20(6-5-13-28(23,24)3)8-9-21-16-22(30)17-25(31)19(21)2/h7-9,12,18,22-26,30-32H,2,5-6,10-11,13-17H2,1,3-4H3/t18-,22-,23-,24+,25+,26+,28-/m1/s1.
What are the key properties of methyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate?
methyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate has a molecular weight of 470.65 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 91018416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).