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

C28H46O3 — CID 90894159

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

trans-(1R,3R)-5-[2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-methyl-4-methylidenecyclohexane-1,3-diol (PubChem CID 90894159) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is trans-(1R,3R)-5-[2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-methyl-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3R)-5-[2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-methyl-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 90894159
• Molecular Formula: C28H46O3
• Molecular Weight: 430.67 g/mol
• Exact Mass: 430.34
• IUPAC Name: trans-(1R,3R)-5-[2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-methyl-4-methylidenecyclohexane-1,3-diol
• SMILES: C=C1C(=CC=C2CCC[C@@]3(C)C2CCC3[C@@H](C)CCCC(C)(C)O)C[C@@](C)(O)C[C@H]1O
• InChI: InChI=1S/C28H46O3/c1-19(9-7-15-26(3,4)30)23-13-14-24-21(10-8-16-28(23,24)6)11-12-22-17-27(5,31)18-25(29)20(22)2/h11-12,19,23-25,29-31H,2,7-10,13-18H2,1,3-6H3/t19-,23?,24?,25+,27+,28+/m0/s1
• InChIKey: GQTVJOBAEOVJBG-APHGFTJDSA-N
• XLogP: 6.09
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.67
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of trans-(1R,3R)-5-[2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-methyl-4-methylidenecyclohexane-1,3-diol (CID 90894159) is trans-(1R,3R)-5-[2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-methyl-4-methylidenecyclohexane-1,3-diol.

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

The canonical SMILES for trans-(1R,3R)-5-[2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-methyl-4-methylidenecyclohexane-1,3-diol is C=C1C(=CC=C2CCC[C@@]3(C)C2CCC3[C@@H](C)CCCC(C)(C)O)C[C@@](C)(O)C[C@H]1O.

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

The InChIKey is GQTVJOBAEOVJBG-APHGFTJDSA-N. The full InChI is InChI=1S/C28H46O3/c1-19(9-7-15-26(3,4)30)23-13-14-24-21(10-8-16-28(23,24)6)11-12-22-17-27(5,31)18-25(29)20(22)2/h11-12,19,23-25,29-31H,2,7-10,13-18H2,1,3-6H3/t19-,23?,24?,25+,27+,28+/m0/s1.

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

trans-(1R,3R)-5-[2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-methyl-4-methylidenecyclohexane-1,3-diol has a molecular weight of 430.67 g/mol, XLogP of 6.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-5-[2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-methyl-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 90894159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).