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 22297726

IUPAC2-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)C12OC1C1(C)C(=CC2O)C=CC(=O)C1C
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
InChIKeyXUTGMBDRFZBAHV-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.75
Rot. Bonds2

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

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 22297726) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 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 Name2-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-7,7b-dihydro-2H-naphtho[1,2-b]oxiren-6-one
PubChem CID22297726
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name2-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)C12OC1C1(C)C(=CC2O)C=CC(=O)C1C
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
InChIKeyXUTGMBDRFZBAHV-UHFFFAOYSA-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'}

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Related Compounds

Cladobotric acid F
CID 11670010
Cladobotric acid E
CID 11691065
2-[(S)-[(2S,7R)-3,7-dimethyl-7-[2-[(1S,6S)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-5,6-dihydro-2H-oxepin-2-yl]-hydroxymethyl]cyclohexa-2,5-diene-1,4-dione
CID 145958502
Phomadecalin C
CID 637398
(+)-7Alpha,8Alpha-Epoxyblumenol B
CID 44559648
(1R,6R,7R,8aR)-6,7-dihydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-6,8-dihydro-1H-naphthalen-2-one
CID 132524525
(1S,6S,7S,8aR)-6,7-dihydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-6,8-dihydro-1H-naphthalen-2-one
CID 132524526
Chaetopenoid F
CID 132524529
(1S,6R,7R,8aR)-6,7-dihydroxy-1,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one
CID 132524532
(3aR,4aR,5R,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one
CID 14335796
Microsphaeropsisin B
CID 139590423
Microsphaeropsisin C
CID 139590424

Frequently Asked Questions

What is the IUPAC name of 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 2-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-7,7b-dihydro-2H-naphtho[1,2-b]oxiren-6-one (CID 22297726) is 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 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 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)C12OC1C1(C)C(=CC2O)C=CC(=O)C1C.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 2-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-7,7b-dihydro-2H-naphtho[1,2-b]oxiren-6-one?
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 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 22297726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).