(1aR,4R,7S,7aR,7bR)-4-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one

C15H20O4 — CID 24752810

IUPAC(1aR,4R,7S,7aR,7bR)-4-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one
SMILESC=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](O)CC[C@@H]1C
InChIInChI=1S/C15H20O4/c1-8-4-5-11(17)10-6-12(18)15(9(2)7-16)13(19-15)14(8,10)3/h6,8,11,13,16-17H,2,4-5,7H2,1,3H3/t8-,11+,13+,14+,15-/m0/s1
InChIKeyPSGJCHLXOJTCGB-SXHPEXCUSA-N
MW264.32 g/mol
LogP0.98
Rot. Bonds2

About (1aR,4R,7S,7aR,7bR)-4-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one

(1aR,4R,7S,7aR,7bR)-4-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one (PubChem CID 24752810) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1aR,4R,7S,7aR,7bR)-4-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one.

Molecular Properties

Compound Name(1aR,4R,7S,7aR,7bR)-4-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one
PubChem CID24752810
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(1aR,4R,7S,7aR,7bR)-4-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one
SMILESC=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](O)CC[C@@H]1C
InChIInChI=1S/C15H20O4/c1-8-4-5-11(17)10-6-12(18)15(9(2)7-16)13(19-15)14(8,10)3/h6,8,11,13,16-17H,2,4-5,7H2,1,3H3/t8-,11+,13+,14+,15-/m0/s1
InChIKeyPSGJCHLXOJTCGB-SXHPEXCUSA-N
XLogP0.98
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1aR,4R,7S,7aR,7bR)-4-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1aR,4R,7S,7aR,7bR)-4-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one?
The IUPAC name of (1aR,4R,7S,7aR,7bR)-4-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one (CID 24752810) is (1aR,4R,7S,7aR,7bR)-4-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one.
What is the SMILES notation for (1aR,4R,7S,7aR,7bR)-4-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one?
The canonical SMILES for (1aR,4R,7S,7aR,7bR)-4-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one is C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](O)CC[C@@H]1C.
What is the InChIKey of (1aR,4R,7S,7aR,7bR)-4-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one?
The InChIKey is PSGJCHLXOJTCGB-SXHPEXCUSA-N. The full InChI is InChI=1S/C15H20O4/c1-8-4-5-11(17)10-6-12(18)15(9(2)7-16)13(19-15)14(8,10)3/h6,8,11,13,16-17H,2,4-5,7H2,1,3H3/t8-,11+,13+,14+,15-/m0/s1.
What are the key properties of (1aR,4R,7S,7aR,7bR)-4-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one?
(1aR,4R,7S,7aR,7bR)-4-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one has a molecular weight of 264.32 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,4R,7S,7aR,7bR)-4-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one is sourced from PubChem (CID 24752810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).