(3R,3aS,7R,7aS)-3,7-dihydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one

C15H24O4 — CID 146683991

IUPAC(3R,3aS,7R,7aS)-3,7-dihydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one
SMILESCC1=C(CCO)[C@](C)(O)[C@H]2CC(C)(C)[C@H](O)[C@H]2C1=O
InChIInChI=1S/C15H24O4/c1-8-9(5-6-16)15(4,19)10-7-14(2,3)13(18)11(10)12(8)17/h10-11,13,16,18-19H,5-7H2,1-4H3/t10-,11+,13+,15-/m0/s1
InChIKeyWEALXNJINBPPGS-MDHDOXDCSA-N
MW268.35 g/mol
LogP1.04
Rot. Bonds2

About (3R,3aS,7R,7aS)-3,7-dihydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one

(3R,3aS,7R,7aS)-3,7-dihydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one (PubChem CID 146683991) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (3R,3aS,7R,7aS)-3,7-dihydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one.

Molecular Properties

Compound Name(3R,3aS,7R,7aS)-3,7-dihydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one
PubChem CID146683991
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(3R,3aS,7R,7aS)-3,7-dihydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one
SMILESCC1=C(CCO)[C@](C)(O)[C@H]2CC(C)(C)[C@H](O)[C@H]2C1=O
InChIInChI=1S/C15H24O4/c1-8-9(5-6-16)15(4,19)10-7-14(2,3)13(18)11(10)12(8)17/h10-11,13,16,18-19H,5-7H2,1-4H3/t10-,11+,13+,15-/m0/s1
InChIKeyWEALXNJINBPPGS-MDHDOXDCSA-N
XLogP1.04
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R,3aS,7R,7aS)-3,7-dihydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one with MolForge

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Related Compounds

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Sterostrein I
CID 102452988
Sterostrein J
CID 102452989
Sterostrein K
CID 102452990
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CID 132500218

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7R,7aS)-3,7-dihydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one?
The IUPAC name of (3R,3aS,7R,7aS)-3,7-dihydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one (CID 146683991) is (3R,3aS,7R,7aS)-3,7-dihydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one.
What is the SMILES notation for (3R,3aS,7R,7aS)-3,7-dihydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one?
The canonical SMILES for (3R,3aS,7R,7aS)-3,7-dihydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one is CC1=C(CCO)[C@](C)(O)[C@H]2CC(C)(C)[C@H](O)[C@H]2C1=O.
What is the InChIKey of (3R,3aS,7R,7aS)-3,7-dihydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one?
The InChIKey is WEALXNJINBPPGS-MDHDOXDCSA-N. The full InChI is InChI=1S/C15H24O4/c1-8-9(5-6-16)15(4,19)10-7-14(2,3)13(18)11(10)12(8)17/h10-11,13,16,18-19H,5-7H2,1-4H3/t10-,11+,13+,15-/m0/s1.
What are the key properties of (3R,3aS,7R,7aS)-3,7-dihydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one?
(3R,3aS,7R,7aS)-3,7-dihydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one has a molecular weight of 268.35 g/mol, XLogP of 1.04, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7R,7aS)-3,7-dihydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one is sourced from PubChem (CID 146683991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).