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

C15H18O4 — CID 637398

IUPAC(1aS,2R,7R,7aR,7bR)-2-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-7,7b-dihydro-2H-naphtho[1,2-b]oxiren-6-one
SMILESC=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=C[C@H]2O)C=CC(=O)[C@@H]1C
InChIInChI=1S/C15H18O4/c1-8(7-16)15-12(18)6-10-4-5-11(17)9(2)14(10,3)13(15)19-15/h4-6,9,12-13,16,18H,1,7H2,2-3H3/t9-,12+,13+,14+,15-/m0/s1
InChIKeyXUTGMBDRFZBAHV-BGJHODNPSA-N
MW262.31 g/mol
LogP0.75
Rot. Bonds2

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

(1aS,2R,7R,7aR,7bR)-2-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-7,7b-dihydro-2H-naphtho[1,2-b]oxiren-6-one (PubChem CID 637398) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (1aS,2R,7R,7aR,7bR)-2-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-7,7b-dihydro-2H-naphtho[1,2-b]oxiren-6-one.

Molecular Properties

Compound Name(1aS,2R,7R,7aR,7bR)-2-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-7,7b-dihydro-2H-naphtho[1,2-b]oxiren-6-one
PubChem CID637398
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(1aS,2R,7R,7aR,7bR)-2-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-7,7b-dihydro-2H-naphtho[1,2-b]oxiren-6-one
SMILESC=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=C[C@H]2O)C=CC(=O)[C@@H]1C
InChIInChI=1S/C15H18O4/c1-8(7-16)15-12(18)6-10-4-5-11(17)9(2)14(10,3)13(15)19-15/h4-6,9,12-13,16,18H,1,7H2,2-3H3/t9-,12+,13+,14+,15-/m0/s1
InChIKeyXUTGMBDRFZBAHV-BGJHODNPSA-N
XLogP0.75
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.75
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 (1aS,2R,7R,7aR,7bR)-2-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-7,7b-dihydro-2H-naphtho[1,2-b]oxiren-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,2R,7R,7aR,7bR)-2-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-7,7b-dihydro-2H-naphtho[1,2-b]oxiren-6-one?
The IUPAC name of (1aS,2R,7R,7aR,7bR)-2-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-7,7b-dihydro-2H-naphtho[1,2-b]oxiren-6-one (CID 637398) is (1aS,2R,7R,7aR,7bR)-2-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-7,7b-dihydro-2H-naphtho[1,2-b]oxiren-6-one.
What is the SMILES notation for (1aS,2R,7R,7aR,7bR)-2-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-7,7b-dihydro-2H-naphtho[1,2-b]oxiren-6-one?
The canonical SMILES for (1aS,2R,7R,7aR,7bR)-2-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-7,7b-dihydro-2H-naphtho[1,2-b]oxiren-6-one is C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=C[C@H]2O)C=CC(=O)[C@@H]1C.
What is the InChIKey of (1aS,2R,7R,7aR,7bR)-2-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-7,7b-dihydro-2H-naphtho[1,2-b]oxiren-6-one?
The InChIKey is XUTGMBDRFZBAHV-BGJHODNPSA-N. The full InChI is InChI=1S/C15H18O4/c1-8(7-16)15-12(18)6-10-4-5-11(17)9(2)14(10,3)13(15)19-15/h4-6,9,12-13,16,18H,1,7H2,2-3H3/t9-,12+,13+,14+,15-/m0/s1.
What are the key properties of (1aS,2R,7R,7aR,7bR)-2-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-7,7b-dihydro-2H-naphtho[1,2-b]oxiren-6-one?
(1aS,2R,7R,7aR,7bR)-2-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-7,7b-dihydro-2H-naphtho[1,2-b]oxiren-6-one has a molecular weight of 262.31 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2R,7R,7aR,7bR)-2-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-7,7b-dihydro-2H-naphtho[1,2-b]oxiren-6-one is sourced from PubChem (CID 637398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).