2-[(2R,3R,3aS,8bS)-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]acetic acid

C23H32O4 — CID 14860538

IUPAC2-[(2R,3R,3aS,8bS)-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)[C@H]1C[C@@H](O)[C@H](CC[C@@H](O)C3CCCCC3)[C@H]1C2
InChIInChI=1S/C23H32O4/c24-21(15-4-2-1-3-5-15)9-8-17-19-12-16-7-6-14(11-23(26)27)10-18(16)20(19)13-22(17)25/h6-7,10,15,17,19-22,24-25H,1-5,8-9,11-13H2,(H,26,27)/t17-,19-,20-,21-,22-/m1/s1
InChIKeyDVRDZZTXLYQUJB-MSEOUXRUSA-N
MW372.51 g/mol
LogP3.67
Rot. Bonds6

About 2-[(2R,3R,3aS,8bS)-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]acetic acid

2-[(2R,3R,3aS,8bS)-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]acetic acid (PubChem CID 14860538) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-[(2R,3R,3aS,8bS)-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R,3aS,8bS)-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]acetic acid
PubChem CID14860538
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name2-[(2R,3R,3aS,8bS)-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)[C@H]1C[C@@H](O)[C@H](CC[C@@H](O)C3CCCCC3)[C@H]1C2
InChIInChI=1S/C23H32O4/c24-21(15-4-2-1-3-5-15)9-8-17-19-12-16-7-6-14(11-23(26)27)10-18(16)20(19)13-22(17)25/h6-7,10,15,17,19-22,24-25H,1-5,8-9,11-13H2,(H,26,27)/t17-,19-,20-,21-,22-/m1/s1
InChIKeyDVRDZZTXLYQUJB-MSEOUXRUSA-N
XLogP3.67
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(2R,3R,3aS,8bS)-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,3aS,8bS)-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]acetic acid?
The IUPAC name of 2-[(2R,3R,3aS,8bS)-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]acetic acid (CID 14860538) is 2-[(2R,3R,3aS,8bS)-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R,3aS,8bS)-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R,3aS,8bS)-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]acetic acid is O=C(O)Cc1ccc2c(c1)[C@H]1C[C@@H](O)[C@H](CC[C@@H](O)C3CCCCC3)[C@H]1C2.
What is the InChIKey of 2-[(2R,3R,3aS,8bS)-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]acetic acid?
The InChIKey is DVRDZZTXLYQUJB-MSEOUXRUSA-N. The full InChI is InChI=1S/C23H32O4/c24-21(15-4-2-1-3-5-15)9-8-17-19-12-16-7-6-14(11-23(26)27)10-18(16)20(19)13-22(17)25/h6-7,10,15,17,19-22,24-25H,1-5,8-9,11-13H2,(H,26,27)/t17-,19-,20-,21-,22-/m1/s1.
What are the key properties of 2-[(2R,3R,3aS,8bS)-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]acetic acid?
2-[(2R,3R,3aS,8bS)-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]acetic acid has a molecular weight of 372.51 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,3aS,8bS)-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]acetic acid is sourced from PubChem (CID 14860538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).