trans-(1R,3R)-5-[2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol

C27H46O4 — CID 91606978

About trans-(1R,3R)-5-[2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol

trans-(1R,3R)-5-[2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol (PubChem CID 91606978) has the molecular formula C27H46O4 and a molecular weight of 434.66 g/mol. Its IUPAC name is trans-(1R,3R)-5-[2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol.

Molecular Properties

• Compound Name: trans-(1R,3R)-5-[2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol
• PubChem CID: 91606978
• Molecular Formula: C27H46O4
• Molecular Weight: 434.66 g/mol
• Exact Mass: 434.34
• IUPAC Name: trans-(1R,3R)-5-[2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol
• SMILES: C[C@@H](CCCC(C)(C)O)C1CCC2C(=CC=C3C[C@@H](O)C(C)(O)[C@H](O)C3)CCCC21C
• InChI: InChI=1S/C27H46O4/c1-18(8-6-14-25(2,3)30)21-12-13-22-20(9-7-15-26(21,22)4)11-10-19-16-23(28)27(5,31)24(29)17-19/h10-11,18,21-24,28-31H,6-9,12-17H2,1-5H3/b19-10-,20-11?/t18-,21?,22?,23+,24+,26?,27?/m0/s1
• InChIKey: DFZPGZLDGQZZBM-BMBGOPKKSA-N
• XLogP: 4.90
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.66
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol?

The IUPAC name of trans-(1R,3R)-5-[2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol (CID 91606978) is trans-(1R,3R)-5-[2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol.

What is the SMILES notation for trans-(1R,3R)-5-[2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol?

The canonical SMILES for trans-(1R,3R)-5-[2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol is C[C@@H](CCCC(C)(C)O)C1CCC2C(=CC=C3C[C@@H](O)C(C)(O)[C@H](O)C3)CCCC21C.

What is the InChIKey of trans-(1R,3R)-5-[2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol?

The InChIKey is DFZPGZLDGQZZBM-BMBGOPKKSA-N. The full InChI is InChI=1S/C27H46O4/c1-18(8-6-14-25(2,3)30)21-12-13-22-20(9-7-15-26(21,22)4)11-10-19-16-23(28)27(5,31)24(29)17-19/h10-11,18,21-24,28-31H,6-9,12-17H2,1-5H3/b19-10-,20-11?/t18-,21?,22?,23+,24+,26?,27?/m0/s1.

What are the key properties of trans-(1R,3R)-5-[2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol?

trans-(1R,3R)-5-[2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol has a molecular weight of 434.66 g/mol, XLogP of 4.90, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-5-[2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol is sourced from PubChem (CID 91606978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).