(3aS,7R,7aS)-7-hydroxy-6-(2-hydroxyethyl)-2,2,7-trimethyl-1,3,3a,7a-tetrahydroinden-4-one

C14H22O3 — CID 102452990

IUPAC(3aS,7R,7aS)-7-hydroxy-6-(2-hydroxyethyl)-2,2,7-trimethyl-1,3,3a,7a-tetrahydroinden-4-one
SMILESCC1(C)C[C@@H]2C(=O)C=C(CCO)[C@](C)(O)[C@H]2C1
InChIInChI=1S/C14H22O3/c1-13(2)7-10-11(8-13)14(3,17)9(4-5-15)6-12(10)16/h6,10-11,15,17H,4-5,7-8H2,1-3H3/t10-,11-,14-/m0/s1
InChIKeyKUBWUIKYFIDKQI-MJVIPROJSA-N
MW238.33 g/mol
LogP1.68
Rot. Bonds2

About (3aS,7R,7aS)-7-hydroxy-6-(2-hydroxyethyl)-2,2,7-trimethyl-1,3,3a,7a-tetrahydroinden-4-one

(3aS,7R,7aS)-7-hydroxy-6-(2-hydroxyethyl)-2,2,7-trimethyl-1,3,3a,7a-tetrahydroinden-4-one (PubChem CID 102452990) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (3aS,7R,7aS)-7-hydroxy-6-(2-hydroxyethyl)-2,2,7-trimethyl-1,3,3a,7a-tetrahydroinden-4-one.

Molecular Properties

Compound Name(3aS,7R,7aS)-7-hydroxy-6-(2-hydroxyethyl)-2,2,7-trimethyl-1,3,3a,7a-tetrahydroinden-4-one
PubChem CID102452990
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(3aS,7R,7aS)-7-hydroxy-6-(2-hydroxyethyl)-2,2,7-trimethyl-1,3,3a,7a-tetrahydroinden-4-one
SMILESCC1(C)C[C@@H]2C(=O)C=C(CCO)[C@](C)(O)[C@H]2C1
InChIInChI=1S/C14H22O3/c1-13(2)7-10-11(8-13)14(3,17)9(4-5-15)6-12(10)16/h6,10-11,15,17H,4-5,7-8H2,1-3H3/t10-,11-,14-/m0/s1
InChIKeyKUBWUIKYFIDKQI-MJVIPROJSA-N
XLogP1.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aS)-7-hydroxy-6-(2-hydroxyethyl)-2,2,7-trimethyl-1,3,3a,7a-tetrahydroinden-4-one?
The IUPAC name of (3aS,7R,7aS)-7-hydroxy-6-(2-hydroxyethyl)-2,2,7-trimethyl-1,3,3a,7a-tetrahydroinden-4-one (CID 102452990) is (3aS,7R,7aS)-7-hydroxy-6-(2-hydroxyethyl)-2,2,7-trimethyl-1,3,3a,7a-tetrahydroinden-4-one.
What is the SMILES notation for (3aS,7R,7aS)-7-hydroxy-6-(2-hydroxyethyl)-2,2,7-trimethyl-1,3,3a,7a-tetrahydroinden-4-one?
The canonical SMILES for (3aS,7R,7aS)-7-hydroxy-6-(2-hydroxyethyl)-2,2,7-trimethyl-1,3,3a,7a-tetrahydroinden-4-one is CC1(C)C[C@@H]2C(=O)C=C(CCO)[C@](C)(O)[C@H]2C1.
What is the InChIKey of (3aS,7R,7aS)-7-hydroxy-6-(2-hydroxyethyl)-2,2,7-trimethyl-1,3,3a,7a-tetrahydroinden-4-one?
The InChIKey is KUBWUIKYFIDKQI-MJVIPROJSA-N. The full InChI is InChI=1S/C14H22O3/c1-13(2)7-10-11(8-13)14(3,17)9(4-5-15)6-12(10)16/h6,10-11,15,17H,4-5,7-8H2,1-3H3/t10-,11-,14-/m0/s1.
What are the key properties of (3aS,7R,7aS)-7-hydroxy-6-(2-hydroxyethyl)-2,2,7-trimethyl-1,3,3a,7a-tetrahydroinden-4-one?
(3aS,7R,7aS)-7-hydroxy-6-(2-hydroxyethyl)-2,2,7-trimethyl-1,3,3a,7a-tetrahydroinden-4-one has a molecular weight of 238.33 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aS)-7-hydroxy-6-(2-hydroxyethyl)-2,2,7-trimethyl-1,3,3a,7a-tetrahydroinden-4-one is sourced from PubChem (CID 102452990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).