(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-3-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

C27H43FO — CID 6443891

IUPAC(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-3-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
SMILESC=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)C(F)CCC(C)C)CC[C@@H]12
InChIInChI=1S/C27H43FO/c1-18(2)8-15-26(28)20(4)24-13-14-25-21(7-6-16-27(24,25)5)10-11-22-17-23(29)12-9-19(22)3/h10-11,18,20,23-26,29H,3,6-9,12-17H2,1-2,4-5H3/b21-10+,22-11-/t20-,23+,24+,25-,26?,27+/m0/s1
InChIKeyBULPIFATHWIAFY-YAPHLITASA-N
MW402.64 g/mol
LogP7.57
Rot. Bonds6

About (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-3-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-3-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (PubChem CID 6443891) has the molecular formula C27H43FO and a molecular weight of 402.64 g/mol. Its IUPAC name is (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-3-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Name(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-3-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
PubChem CID6443891
Molecular FormulaC27H43FO
Molecular Weight402.64 g/mol
Exact Mass402.33
IUPAC Name(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-3-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
SMILESC=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)C(F)CCC(C)C)CC[C@@H]12
InChIInChI=1S/C27H43FO/c1-18(2)8-15-26(28)20(4)24-13-14-25-21(7-6-16-27(24,25)5)10-11-22-17-23(29)12-9-19(22)3/h10-11,18,20,23-26,29H,3,6-9,12-17H2,1-2,4-5H3/b21-10+,22-11-/t20-,23+,24+,25-,26?,27+/m0/s1
InChIKeyBULPIFATHWIAFY-YAPHLITASA-N
XLogP7.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.64
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-3-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(1S,3Z)-3-[(2E)-2-[(7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 88558217
(3Z)-3-[(2E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 5363362
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;hydrate
CID 140979132
(1S,3Z)-3-[(2E)-2-(7a-methyl-1-propan-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene)ethylidene]-4-methylidenecyclohexan-1-ol
CID 142026083
calcium;(1S,3Z)-3-[2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;hydride
CID 173100505
(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3S,5S)-3-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 6443542
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 5283675
3-[2-[(7aR)-7a-methyl-1-[7,7,7-trideuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 146156579
(6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3,5-triol
CID 5283759
(3R)-6-[(4E,7aR)-4-[(2E)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
CID 131769915
(1S,3Z)-3-[(2E)-2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 6474052
(3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
CID 5283748

Frequently Asked Questions

What is the IUPAC name of (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-3-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The IUPAC name of (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-3-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (CID 6443891) is (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-3-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.
What is the SMILES notation for (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-3-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The canonical SMILES for (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-3-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)C(F)CCC(C)C)CC[C@@H]12.
What is the InChIKey of (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-3-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The InChIKey is BULPIFATHWIAFY-YAPHLITASA-N. The full InChI is InChI=1S/C27H43FO/c1-18(2)8-15-26(28)20(4)24-13-14-25-21(7-6-16-27(24,25)5)10-11-22-17-23(29)12-9-19(22)3/h10-11,18,20,23-26,29H,3,6-9,12-17H2,1-2,4-5H3/b21-10+,22-11-/t20-,23+,24+,25-,26?,27+/m0/s1.
What are the key properties of (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-3-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-3-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol has a molecular weight of 402.64 g/mol, XLogP of 7.57, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-3-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 6443891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).