6-[(1R,7aR)-4-[(2Z)-2-[(3R,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol

C33H55FO3 — CID 87495972

IUPAC6-[(1R,7aR)-4-[(2Z)-2-[(3R,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol
SMILESC=C1/C(=C\C=C2CCC[C@@]3(C)C2CC[C@@H]3C(C)(CCCC(C)(C)O)CCCC(C)(C)O)C[C@@H](O)C[C@H]1F
InChIInChI=1S/C33H55FO3/c1-23-25(21-26(35)22-28(23)34)13-12-24-11-8-20-33(7)27(24)14-15-29(33)32(6,18-9-16-30(2,3)36)19-10-17-31(4,5)37/h12-13,26-29,35-37H,1,8-11,14-22H2,2-7H3/b24-12?,25-13-/t26-,27?,28-,29-,33+/m1/s1
InChIKeyBWOZSPBUEFADQV-UGBXOJGLSA-N
MW518.80 g/mol
LogP7.99
Rot. Bonds10

About 6-[(1R,7aR)-4-[(2Z)-2-[(3R,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol

6-[(1R,7aR)-4-[(2Z)-2-[(3R,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol (PubChem CID 87495972) has the molecular formula C33H55FO3 and a molecular weight of 518.80 g/mol. Its IUPAC name is 6-[(1R,7aR)-4-[(2Z)-2-[(3R,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol.

Molecular Properties

Compound Name6-[(1R,7aR)-4-[(2Z)-2-[(3R,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol
PubChem CID87495972
Molecular FormulaC33H55FO3
Molecular Weight518.80 g/mol
Exact Mass518.41
IUPAC Name6-[(1R,7aR)-4-[(2Z)-2-[(3R,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol
SMILESC=C1/C(=C\C=C2CCC[C@@]3(C)C2CC[C@@H]3C(C)(CCCC(C)(C)O)CCCC(C)(C)O)C[C@@H](O)C[C@H]1F
InChIInChI=1S/C33H55FO3/c1-23-25(21-26(35)22-28(23)34)13-12-24-11-8-20-33(7)27(24)14-15-29(33)32(6,18-9-16-30(2,3)36)19-10-17-31(4,5)37/h12-13,26-29,35-37H,1,8-11,14-22H2,2-7H3/b24-12?,25-13-/t26-,27?,28-,29-,33+/m1/s1
InChIKeyBWOZSPBUEFADQV-UGBXOJGLSA-N
XLogP7.99
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.80
LogP ≤ 57.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 6-[(1R,7aR)-4-[(2Z)-2-[(3R,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol with MolForge

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Related Compounds

(Z,6R)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2,6,10-trimethylundec-3-ene-2,10-diol
CID 59274932
(6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol
CID 90897997
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(E,6R)-1,1,1-trifluoro-2,10-dihydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 11851501
(1R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6R)-1,1,1-trifluoro-2,10-dihydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87496410
(1R,5Z)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(E,6S)-1,1,1-trifluoro-2,10-dihydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 143322777
(1R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6S)-1,1,1-trifluoro-2-(fluoromethyl)-2,10-dihydroxy-6,10-dimethylundec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87757210
6-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol
CID 143298720
trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91124579
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
(6S)-6-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dihydroxy-2,6,10-trimethylundecan-3-one
CID 143026058
trans-(1R,3R)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(4R)-1,1,1-trifluoro-2,8-dihydroxy-4,8-dimethyl-2-(trifluoromethyl)nonan-4-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 89194952
(3R)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(4S)-1,1,1-trifluoro-2,8-dihydroxy-4,8-dimethyl-2-(trifluoromethyl)nonan-4-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 89080435

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,7aR)-4-[(2Z)-2-[(3R,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol?
The IUPAC name of 6-[(1R,7aR)-4-[(2Z)-2-[(3R,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol (CID 87495972) is 6-[(1R,7aR)-4-[(2Z)-2-[(3R,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol.
What is the SMILES notation for 6-[(1R,7aR)-4-[(2Z)-2-[(3R,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol?
The canonical SMILES for 6-[(1R,7aR)-4-[(2Z)-2-[(3R,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol is C=C1/C(=C\C=C2CCC[C@@]3(C)C2CC[C@@H]3C(C)(CCCC(C)(C)O)CCCC(C)(C)O)C[C@@H](O)C[C@H]1F.
What is the InChIKey of 6-[(1R,7aR)-4-[(2Z)-2-[(3R,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol?
The InChIKey is BWOZSPBUEFADQV-UGBXOJGLSA-N. The full InChI is InChI=1S/C33H55FO3/c1-23-25(21-26(35)22-28(23)34)13-12-24-11-8-20-33(7)27(24)14-15-29(33)32(6,18-9-16-30(2,3)36)19-10-17-31(4,5)37/h12-13,26-29,35-37H,1,8-11,14-22H2,2-7H3/b24-12?,25-13-/t26-,27?,28-,29-,33+/m1/s1.
What are the key properties of 6-[(1R,7aR)-4-[(2Z)-2-[(3R,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol?
6-[(1R,7aR)-4-[(2Z)-2-[(3R,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol has a molecular weight of 518.80 g/mol, XLogP of 7.99, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,7aR)-4-[(2Z)-2-[(3R,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol is sourced from PubChem (CID 87495972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).