(3R,6R)-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-dimethylhept-4-enoic acid

C27H42O5 — CID 57093804

IUPAC(3R,6R)-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-dimethylhept-4-enoic acid
SMILESC[C@H](C=C[C@@H](O)C(C)(C)C(=O)O)[C@H]1CC[C@H]2C(=CC=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIInChI=1S/C27H42O5/c1-17(7-12-24(30)26(2,3)25(31)32)22-10-11-23-19(6-5-13-27(22,23)4)9-8-18-14-20(28)16-21(29)15-18/h7-9,12,17,20-24,28-30H,5-6,10-11,13-16H2,1-4H3,(H,31,32)/t17-,20-,21-,22-,23+,24-,27-/m1/s1
InChIKeyOSRZKVKUBOXPRE-DVQADVDJSA-N
MW446.63 g/mol
LogP4.63
Rot. Bonds6

About (3R,6R)-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-dimethylhept-4-enoic acid

(3R,6R)-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-dimethylhept-4-enoic acid (PubChem CID 57093804) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is (3R,6R)-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-dimethylhept-4-enoic acid.

Molecular Properties

Compound Name(3R,6R)-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-dimethylhept-4-enoic acid
PubChem CID57093804
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name(3R,6R)-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-dimethylhept-4-enoic acid
SMILESC[C@H](C=C[C@@H](O)C(C)(C)C(=O)O)[C@H]1CC[C@H]2C(=CC=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIInChI=1S/C27H42O5/c1-17(7-12-24(30)26(2,3)25(31)32)22-10-11-23-19(6-5-13-27(22,23)4)9-8-18-14-20(28)16-21(29)15-18/h7-9,12,17,20-24,28-30H,5-6,10-11,13-16H2,1-4H3,(H,31,32)/t17-,20-,21-,22-,23+,24-,27-/m1/s1
InChIKeyOSRZKVKUBOXPRE-DVQADVDJSA-N
XLogP4.63
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,6R)-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-dimethylhept-4-enoic acid with MolForge

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Related Compounds

propan-2-yl (3S,6R)-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-dimethylhept-4-enoate
CID 56998457
ethyl (3R,6R)-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-dimethylhept-4-enoate
CID 54134700
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 172896166
trans-(1R,3R)-5-[(2E)-2-[1-[(E,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 10363769
1-[1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]propan-1-one
CID 57239197
trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123892950
trans-(1R,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methoxycyclohexan-1-ol
CID 134602966
ethyl (3S,6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhept-4-enoate
CID 57045263
(2E,4E,6R)-6-[(1R,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-N-hydroxy-4-methylhepta-2,4-dienamide
CID 23652620
(2E,4E,6R)-6-[(4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-N-hydroxy-4-methylhepta-2,4-dienamide
CID 59153476
[(2S)-2-[(1R,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-hydroxy-2-methylpropanoate
CID 56998182
trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 87628632

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-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-dimethylhept-4-enoic acid?
The IUPAC name of (3R,6R)-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-dimethylhept-4-enoic acid (CID 57093804) is (3R,6R)-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-dimethylhept-4-enoic acid.
What is the SMILES notation for (3R,6R)-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-dimethylhept-4-enoic acid?
The canonical SMILES for (3R,6R)-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-dimethylhept-4-enoic acid is C[C@H](C=C[C@@H](O)C(C)(C)C(=O)O)[C@H]1CC[C@H]2C(=CC=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C.
What is the InChIKey of (3R,6R)-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-dimethylhept-4-enoic acid?
The InChIKey is OSRZKVKUBOXPRE-DVQADVDJSA-N. The full InChI is InChI=1S/C27H42O5/c1-17(7-12-24(30)26(2,3)25(31)32)22-10-11-23-19(6-5-13-27(22,23)4)9-8-18-14-20(28)16-21(29)15-18/h7-9,12,17,20-24,28-30H,5-6,10-11,13-16H2,1-4H3,(H,31,32)/t17-,20-,21-,22-,23+,24-,27-/m1/s1.
What are the key properties of (3R,6R)-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-dimethylhept-4-enoic acid?
(3R,6R)-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-dimethylhept-4-enoic acid has a molecular weight of 446.63 g/mol, XLogP of 4.63, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-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-dimethylhept-4-enoic acid is sourced from PubChem (CID 57093804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).