(5R,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-2,5-diol

C27H44O3 — CID 5283744

IUPAC(5R,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-2,5-diol
SMILESC=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)[C@H](O)CCC(C)(C)O)CC[C@@H]12
InChIInChI=1S/C27H44O3/c1-18-8-11-22(28)17-21(18)10-9-20-7-6-15-27(5)23(12-13-24(20)27)19(2)25(29)14-16-26(3,4)30/h9-10,19,22-25,28-30H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22-,23+,24-,25+,27+/m0/s1
InChIKeyCJLCEMXSNQNVPU-FKEYCNNUSA-N
MW416.65 g/mol
LogP5.70
Rot. Bonds6

About (5R,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-2,5-diol

(5R,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-2,5-diol (PubChem CID 5283744) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is (5R,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-2,5-diol.

Molecular Properties

Compound Name(5R,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-2,5-diol
PubChem CID5283744
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name(5R,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-2,5-diol
SMILESC=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)[C@H](O)CCC(C)(C)O)CC[C@@H]12
InChIInChI=1S/C27H44O3/c1-18-8-11-22(28)17-21(18)10-9-20-7-6-15-27(5)23(12-13-24(20)27)19(2)25(29)14-16-26(3,4)30/h9-10,19,22-25,28-30H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22-,23+,24-,25+,27+/m0/s1
InChIKeyCJLCEMXSNQNVPU-FKEYCNNUSA-N
XLogP5.70
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (5R,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-2,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,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-2,5-diol?
The IUPAC name of (5R,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-2,5-diol (CID 5283744) is (5R,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-2,5-diol.
What is the SMILES notation for (5R,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-2,5-diol?
The canonical SMILES for (5R,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-2,5-diol is C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)[C@H](O)CCC(C)(C)O)CC[C@@H]12.
What is the InChIKey of (5R,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-2,5-diol?
The InChIKey is CJLCEMXSNQNVPU-FKEYCNNUSA-N. The full InChI is InChI=1S/C27H44O3/c1-18-8-11-22(28)17-21(18)10-9-20-7-6-15-27(5)23(12-13-24(20)27)19(2)25(29)14-16-26(3,4)30/h9-10,19,22-25,28-30H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22-,23+,24-,25+,27+/m0/s1.
What are the key properties of (5R,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-2,5-diol?
(5R,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-2,5-diol has a molecular weight of 416.65 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,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-2,5-diol is sourced from PubChem (CID 5283744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).