trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(hydroxymethyl)cyclohexane-1,3-diol

C27H46O4 — CID 10717713

About trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(hydroxymethyl)cyclohexane-1,3-diol

trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(hydroxymethyl)cyclohexane-1,3-diol (PubChem CID 10717713) has the molecular formula C27H46O4 and a molecular weight of 434.66 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(hydroxymethyl)cyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(hydroxymethyl)cyclohexane-1,3-diol
• PubChem CID: 10717713
• Molecular Formula: C27H46O4
• Molecular Weight: 434.66 g/mol
• Exact Mass: 434.34
• IUPAC Name: trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(hydroxymethyl)cyclohexane-1,3-diol
• SMILES: C[C@@H](CCCC(C)(C)O)C1CCC2/C(=C/C=C3C[C@@H](O)C(CO)[C@H](O)C3)CCC[C@@]21C
• InChI: InChI=1S/C27H46O4/c1-18(7-5-13-26(2,3)31)22-11-12-23-20(8-6-14-27(22,23)4)10-9-19-15-24(29)21(17-28)25(30)16-19/h9-10,18,21-25,28-31H,5-8,11-17H2,1-4H3/b19-9-,20-10+/t18-,21?,22?,23?,24+,25+,27+/m0/s1
• InChIKey: HLHLJFDURNATDT-HDJVRHQFSA-N
• XLogP: 4.76
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.66
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(hydroxymethyl)cyclohexane-1,3-diol (CID 10717713) is trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(hydroxymethyl)cyclohexane-1,3-diol.

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

The canonical SMILES for trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(hydroxymethyl)cyclohexane-1,3-diol is C[C@@H](CCCC(C)(C)O)C1CCC2/C(=C/C=C3C[C@@H](O)C(CO)[C@H](O)C3)CCC[C@@]21C.

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

The InChIKey is HLHLJFDURNATDT-HDJVRHQFSA-N. The full InChI is InChI=1S/C27H46O4/c1-18(7-5-13-26(2,3)31)22-11-12-23-20(8-6-14-27(22,23)4)10-9-19-15-24(29)21(17-28)25(30)16-19/h9-10,18,21-25,28-31H,5-8,11-17H2,1-4H3/b19-9-,20-10+/t18-,21?,22?,23?,24+,25+,27+/m0/s1.

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

trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(hydroxymethyl)cyclohexane-1,3-diol has a molecular weight of 434.66 g/mol, XLogP of 4.76, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(hydroxymethyl)cyclohexane-1,3-diol is sourced from PubChem (CID 10717713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).