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

C26H44O3 — CID 123637139

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

trans-(1R,3R)-5-[2-[(7aR)-1-[(2R,6S)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol (PubChem CID 123637139) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is trans-(1R,3R)-5-[2-[(7aR)-1-[(2R,6S)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3R)-5-[2-[(7aR)-1-[(2R,6S)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
• PubChem CID: 123637139
• Molecular Formula: C26H44O3
• Molecular Weight: 404.64 g/mol
• Exact Mass: 404.33
• IUPAC Name: trans-(1R,3R)-5-[2-[(7aR)-1-[(2R,6S)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
• SMILES: CC1[C@H](O)CC(=CC=C2CCC[C@@]3(C)C2CCC3[C@H](C)CCC[C@H](C)O)C[C@H]1O
• InChI: InChI=1S/C26H44O3/c1-17(7-5-8-18(2)27)22-12-13-23-21(9-6-14-26(22,23)4)11-10-20-15-24(28)19(3)25(29)16-20/h10-11,17-19,22-25,27-29H,5-9,12-16H2,1-4H3/b20-10-,21-11?/t17-,18+,19?,22?,23?,24-,25-,26-/m1/s1
• InChIKey: JWMNZSVRCJPIDT-CZEZEXJMSA-N
• XLogP: 5.39
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.64
LogP ≤ 5	5.39
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-[(2R,6S)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3R)-5-[2-[(7aR)-1-[(2R,6S)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol (CID 123637139) is trans-(1R,3R)-5-[2-[(7aR)-1-[(2R,6S)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol.

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

The canonical SMILES for trans-(1R,3R)-5-[2-[(7aR)-1-[(2R,6S)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol is CC1[C@H](O)CC(=CC=C2CCC[C@@]3(C)C2CCC3[C@H](C)CCC[C@H](C)O)C[C@H]1O.

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

The InChIKey is JWMNZSVRCJPIDT-CZEZEXJMSA-N. The full InChI is InChI=1S/C26H44O3/c1-17(7-5-8-18(2)27)22-12-13-23-21(9-6-14-26(22,23)4)11-10-20-15-24(28)19(3)25(29)16-20/h10-11,17-19,22-25,27-29H,5-9,12-16H2,1-4H3/b20-10-,21-11?/t17-,18+,19?,22?,23?,24-,25-,26-/m1/s1.

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

trans-(1R,3R)-5-[2-[(7aR)-1-[(2R,6S)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol has a molecular weight of 404.64 g/mol, XLogP of 5.39, 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-[(2R,6S)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol is sourced from PubChem (CID 123637139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).