butyl (3S)-6-[(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]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate

C32H48O5 — CID 57218274

IUPACbutyl (3S)-6-[(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]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate
SMILESC=C(C=C[C@H](O)C(C)(C)C(=O)OCCCC)[C@H]1CC[C@H]2C(=CC=C3C[C@@H](O)C[C@H](O)C3=C)CCC[C@]12C
InChIInChI=1S/C32H48O5/c1-7-8-18-37-30(36)31(4,5)29(35)16-11-21(2)26-14-15-27-23(10-9-17-32(26,27)6)12-13-24-19-25(33)20-28(34)22(24)3/h11-13,16,25-29,33-35H,2-3,7-10,14-15,17-20H2,1,4-6H3/t25-,26-,27+,28+,29+,32-/m1/s1
InChIKeyPGUDHAHQGWPEML-XHYQUOLYSA-N
MW512.73 g/mol
LogP5.97
Rot. Bonds9

About butyl (3S)-6-[(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]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate

butyl (3S)-6-[(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]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate (PubChem CID 57218274) has the molecular formula C32H48O5 and a molecular weight of 512.73 g/mol. Its IUPAC name is butyl (3S)-6-[(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]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate.

Molecular Properties

Compound Namebutyl (3S)-6-[(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]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate
PubChem CID57218274
Molecular FormulaC32H48O5
Molecular Weight512.73 g/mol
Exact Mass512.35
IUPAC Namebutyl (3S)-6-[(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]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate
SMILESC=C(C=C[C@H](O)C(C)(C)C(=O)OCCCC)[C@H]1CC[C@H]2C(=CC=C3C[C@@H](O)C[C@H](O)C3=C)CCC[C@]12C
InChIInChI=1S/C32H48O5/c1-7-8-18-37-30(36)31(4,5)29(35)16-11-21(2)26-14-15-27-23(10-9-17-32(26,27)6)12-13-24-19-25(33)20-28(34)22(24)3/h11-13,16,25-29,33-35H,2-3,7-10,14-15,17-20H2,1,4-6H3/t25-,26-,27+,28+,29+,32-/m1/s1
InChIKeyPGUDHAHQGWPEML-XHYQUOLYSA-N
XLogP5.97
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl (3S)-6-[(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]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate with MolForge

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Related Compounds

ethyl (3S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate
CID 57306692
trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-[3-(4-hydroxy-4-methylpentoxy)prop-1-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 57193578
trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-(1,1-dihydroxyethyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 56626217
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
(5E)-5-[(2Z)-2-[(1S,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 59966631
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3E,5E)-7-butyl-7-hydroxy-5-methylundeca-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 177431712
(7R)-7-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-dimethoxyphosphoryl-3-ethyloct-5-en-4-one
CID 90982434
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,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[1-(4,4-dimethylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 59238368
[(8R)-8-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-oxo-4-prop-2-enylnona-1,6-dien-4-yl]-propoxyphosphinic acid
CID 91592227
cis-(1R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-butyl-6-hydroxydecan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 88596259
trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-[(2S)-2-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87308894

Frequently Asked Questions

What is the IUPAC name of butyl (3S)-6-[(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]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate?
The IUPAC name of butyl (3S)-6-[(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]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate (CID 57218274) is butyl (3S)-6-[(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]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate.
What is the SMILES notation for butyl (3S)-6-[(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]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate?
The canonical SMILES for butyl (3S)-6-[(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]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate is C=C(C=C[C@H](O)C(C)(C)C(=O)OCCCC)[C@H]1CC[C@H]2C(=CC=C3C[C@@H](O)C[C@H](O)C3=C)CCC[C@]12C.
What is the InChIKey of butyl (3S)-6-[(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]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate?
The InChIKey is PGUDHAHQGWPEML-XHYQUOLYSA-N. The full InChI is InChI=1S/C32H48O5/c1-7-8-18-37-30(36)31(4,5)29(35)16-11-21(2)26-14-15-27-23(10-9-17-32(26,27)6)12-13-24-19-25(33)20-28(34)22(24)3/h11-13,16,25-29,33-35H,2-3,7-10,14-15,17-20H2,1,4-6H3/t25-,26-,27+,28+,29+,32-/m1/s1.
What are the key properties of butyl (3S)-6-[(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]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate?
butyl (3S)-6-[(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]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate has a molecular weight of 512.73 g/mol, XLogP of 5.97, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3S)-6-[(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]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate is sourced from PubChem (CID 57218274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).