(3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-6-(2-oxopropyl)-1,2,3,7-tetrahydroinden-4-one

C18H28O3 — CID 25156428

IUPAC(3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-6-(2-oxopropyl)-1,2,3,7-tetrahydroinden-4-one
SMILESCC(=O)CC1=C(CC(C)(C)O)C(=O)[C@@]2(C)CCC[C@]2(C)C1
InChIInChI=1S/C18H28O3/c1-12(19)9-13-10-17(4)7-6-8-18(17,5)15(20)14(13)11-16(2,3)21/h21H,6-11H2,1-5H3/t17-,18-/m1/s1
InChIKeyGDDHSNYWKRZZQI-QZTJIDSGSA-N
MW292.42 g/mol
LogP3.59
Rot. Bonds4

About (3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-6-(2-oxopropyl)-1,2,3,7-tetrahydroinden-4-one

(3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-6-(2-oxopropyl)-1,2,3,7-tetrahydroinden-4-one (PubChem CID 25156428) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-6-(2-oxopropyl)-1,2,3,7-tetrahydroinden-4-one.

Molecular Properties

Compound Name(3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-6-(2-oxopropyl)-1,2,3,7-tetrahydroinden-4-one
PubChem CID25156428
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-6-(2-oxopropyl)-1,2,3,7-tetrahydroinden-4-one
SMILESCC(=O)CC1=C(CC(C)(C)O)C(=O)[C@@]2(C)CCC[C@]2(C)C1
InChIInChI=1S/C18H28O3/c1-12(19)9-13-10-17(4)7-6-8-18(17,5)15(20)14(13)11-16(2,3)21/h21H,6-11H2,1-5H3/t17-,18-/m1/s1
InChIKeyGDDHSNYWKRZZQI-QZTJIDSGSA-N
XLogP3.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-6-(2-oxopropyl)-1,2,3,7-tetrahydroinden-4-one?
The IUPAC name of (3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-6-(2-oxopropyl)-1,2,3,7-tetrahydroinden-4-one (CID 25156428) is (3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-6-(2-oxopropyl)-1,2,3,7-tetrahydroinden-4-one.
What is the SMILES notation for (3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-6-(2-oxopropyl)-1,2,3,7-tetrahydroinden-4-one?
The canonical SMILES for (3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-6-(2-oxopropyl)-1,2,3,7-tetrahydroinden-4-one is CC(=O)CC1=C(CC(C)(C)O)C(=O)[C@@]2(C)CCC[C@]2(C)C1.
What is the InChIKey of (3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-6-(2-oxopropyl)-1,2,3,7-tetrahydroinden-4-one?
The InChIKey is GDDHSNYWKRZZQI-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H28O3/c1-12(19)9-13-10-17(4)7-6-8-18(17,5)15(20)14(13)11-16(2,3)21/h21H,6-11H2,1-5H3/t17-,18-/m1/s1.
What are the key properties of (3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-6-(2-oxopropyl)-1,2,3,7-tetrahydroinden-4-one?
(3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-6-(2-oxopropyl)-1,2,3,7-tetrahydroinden-4-one has a molecular weight of 292.42 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-6-(2-oxopropyl)-1,2,3,7-tetrahydroinden-4-one is sourced from PubChem (CID 25156428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).