(3R,3aS,4R,7aS)-3a-hydroxy-4-(1-hydroxyethyl)-3-methyl-7a-propan-2-yl-1,2,3,4-tetrahydroinden-5-one

C15H24O3 — CID 91094431

IUPAC(3R,3aS,4R,7aS)-3a-hydroxy-4-(1-hydroxyethyl)-3-methyl-7a-propan-2-yl-1,2,3,4-tetrahydroinden-5-one
SMILESCC(O)[C@H]1C(=O)C=C[C@@]2(C(C)C)CC[C@@H](C)[C@]12O
InChIInChI=1S/C15H24O3/c1-9(2)14-7-5-10(3)15(14,18)13(11(4)16)12(17)6-8-14/h6,8-11,13,16,18H,5,7H2,1-4H3/t10-,11?,13+,14-,15+/m1/s1
InChIKeyDWHIAAHDKSUJRB-XREKOZAYSA-N
MW252.35 g/mol
LogP1.93
Rot. Bonds2

About (3R,3aS,4R,7aS)-3a-hydroxy-4-(1-hydroxyethyl)-3-methyl-7a-propan-2-yl-1,2,3,4-tetrahydroinden-5-one

(3R,3aS,4R,7aS)-3a-hydroxy-4-(1-hydroxyethyl)-3-methyl-7a-propan-2-yl-1,2,3,4-tetrahydroinden-5-one (PubChem CID 91094431) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3R,3aS,4R,7aS)-3a-hydroxy-4-(1-hydroxyethyl)-3-methyl-7a-propan-2-yl-1,2,3,4-tetrahydroinden-5-one.

Molecular Properties

Compound Name(3R,3aS,4R,7aS)-3a-hydroxy-4-(1-hydroxyethyl)-3-methyl-7a-propan-2-yl-1,2,3,4-tetrahydroinden-5-one
PubChem CID91094431
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3R,3aS,4R,7aS)-3a-hydroxy-4-(1-hydroxyethyl)-3-methyl-7a-propan-2-yl-1,2,3,4-tetrahydroinden-5-one
SMILESCC(O)[C@H]1C(=O)C=C[C@@]2(C(C)C)CC[C@@H](C)[C@]12O
InChIInChI=1S/C15H24O3/c1-9(2)14-7-5-10(3)15(14,18)13(11(4)16)12(17)6-8-14/h6,8-11,13,16,18H,5,7H2,1-4H3/t10-,11?,13+,14-,15+/m1/s1
InChIKeyDWHIAAHDKSUJRB-XREKOZAYSA-N
XLogP1.93
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4R,7aS)-3a-hydroxy-4-(1-hydroxyethyl)-3-methyl-7a-propan-2-yl-1,2,3,4-tetrahydroinden-5-one?
The IUPAC name of (3R,3aS,4R,7aS)-3a-hydroxy-4-(1-hydroxyethyl)-3-methyl-7a-propan-2-yl-1,2,3,4-tetrahydroinden-5-one (CID 91094431) is (3R,3aS,4R,7aS)-3a-hydroxy-4-(1-hydroxyethyl)-3-methyl-7a-propan-2-yl-1,2,3,4-tetrahydroinden-5-one.
What is the SMILES notation for (3R,3aS,4R,7aS)-3a-hydroxy-4-(1-hydroxyethyl)-3-methyl-7a-propan-2-yl-1,2,3,4-tetrahydroinden-5-one?
The canonical SMILES for (3R,3aS,4R,7aS)-3a-hydroxy-4-(1-hydroxyethyl)-3-methyl-7a-propan-2-yl-1,2,3,4-tetrahydroinden-5-one is CC(O)[C@H]1C(=O)C=C[C@@]2(C(C)C)CC[C@@H](C)[C@]12O.
What is the InChIKey of (3R,3aS,4R,7aS)-3a-hydroxy-4-(1-hydroxyethyl)-3-methyl-7a-propan-2-yl-1,2,3,4-tetrahydroinden-5-one?
The InChIKey is DWHIAAHDKSUJRB-XREKOZAYSA-N. The full InChI is InChI=1S/C15H24O3/c1-9(2)14-7-5-10(3)15(14,18)13(11(4)16)12(17)6-8-14/h6,8-11,13,16,18H,5,7H2,1-4H3/t10-,11?,13+,14-,15+/m1/s1.
What are the key properties of (3R,3aS,4R,7aS)-3a-hydroxy-4-(1-hydroxyethyl)-3-methyl-7a-propan-2-yl-1,2,3,4-tetrahydroinden-5-one?
(3R,3aS,4R,7aS)-3a-hydroxy-4-(1-hydroxyethyl)-3-methyl-7a-propan-2-yl-1,2,3,4-tetrahydroinden-5-one has a molecular weight of 252.35 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4R,7aS)-3a-hydroxy-4-(1-hydroxyethyl)-3-methyl-7a-propan-2-yl-1,2,3,4-tetrahydroinden-5-one is sourced from PubChem (CID 91094431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).