trans-(1R,3R)-2-[(1S)-1-hydroxyethyl]-5-[(2E)-2-[1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

C27H46O5 — CID 142882365

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

trans-(1R,3R)-2-[(1S)-1-hydroxyethyl]-5-[(2E)-2-[1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (PubChem CID 142882365) has the molecular formula C27H46O5 and a molecular weight of 450.66 g/mol. Its IUPAC name is trans-(1R,3R)-2-[(1S)-1-hydroxyethyl]-5-[(2E)-2-[1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3R)-2-[(1S)-1-hydroxyethyl]-5-[(2E)-2-[1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
• PubChem CID: 142882365
• Molecular Formula: C27H46O5
• Molecular Weight: 450.66 g/mol
• Exact Mass: 450.33
• IUPAC Name: trans-(1R,3R)-2-[(1S)-1-hydroxyethyl]-5-[(2E)-2-[1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
• SMILES: C[C@H](O)C1[C@H](O)CC(=C/C=C2\CCCC3(C)C2CCC3[C@@H](C)OCCC(C)(C)O)C[C@H]1O
• InChI: InChI=1S/C27H46O5/c1-17(28)25-23(29)15-19(16-24(25)30)8-9-20-7-6-12-27(5)21(10-11-22(20)27)18(2)32-14-13-26(3,4)31/h8-9,17-18,21-25,28-31H,6-7,10-16H2,1-5H3/b19-8-,20-9+/t17-,18+,21?,22?,23+,24+,25?,27?/m0/s1
• InChIKey: SBTVENIAXRGAPG-SMJMOMCVSA-N
• XLogP: 4.13
• TPSA: 90.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.66
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of trans-(1R,3R)-2-[(1S)-1-hydroxyethyl]-5-[(2E)-2-[1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (CID 142882365) is trans-(1R,3R)-2-[(1S)-1-hydroxyethyl]-5-[(2E)-2-[1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.

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

The canonical SMILES for trans-(1R,3R)-2-[(1S)-1-hydroxyethyl]-5-[(2E)-2-[1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is C[C@H](O)C1[C@H](O)CC(=C/C=C2\CCCC3(C)C2CCC3[C@@H](C)OCCC(C)(C)O)C[C@H]1O.

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

The InChIKey is SBTVENIAXRGAPG-SMJMOMCVSA-N. The full InChI is InChI=1S/C27H46O5/c1-17(28)25-23(29)15-19(16-24(25)30)8-9-20-7-6-12-27(5)21(10-11-22(20)27)18(2)32-14-13-26(3,4)31/h8-9,17-18,21-25,28-31H,6-7,10-16H2,1-5H3/b19-8-,20-9+/t17-,18+,21?,22?,23+,24+,25?,27?/m0/s1.

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

trans-(1R,3R)-2-[(1S)-1-hydroxyethyl]-5-[(2E)-2-[1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol has a molecular weight of 450.66 g/mol, XLogP of 4.13, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-2-[(1S)-1-hydroxyethyl]-5-[(2E)-2-[1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 142882365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).