(1aS,7aS)-3-hydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione

C15H14O4 — CID 57383997

IUPAC(1aS,7aS)-3-hydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione
SMILESCC(C)=CC[C@]12O[C@@H]1C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C15H14O4/c1-8(2)6-7-15-13(18)11-9(4-3-5-10(11)16)12(17)14(15)19-15/h3-6,14,16H,7H2,1-2H3/t14-,15-/m1/s1
InChIKeyLFQYQHFKJJMVTR-HUUCEWRRSA-N
MW258.27 g/mol
LogP2.27
Rot. Bonds2

About (1aS,7aS)-3-hydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione

(1aS,7aS)-3-hydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione (PubChem CID 57383997) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is (1aS,7aS)-3-hydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione.

Molecular Properties

Compound Name(1aS,7aS)-3-hydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione
PubChem CID57383997
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name(1aS,7aS)-3-hydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione
SMILESCC(C)=CC[C@]12O[C@@H]1C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C15H14O4/c1-8(2)6-7-15-13(18)11-9(4-3-5-10(11)16)12(17)14(15)19-15/h3-6,14,16H,7H2,1-2H3/t14-,15-/m1/s1
InChIKeyLFQYQHFKJJMVTR-HUUCEWRRSA-N
XLogP2.27
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1a-prop-2-enyl-7aH-naphtho[2,3-b]oxirene-2,7-dione
CID 134862807
7a-methyl-1a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione
CID 46909958
8-hydroxy-2-(3-methylbut-2-enoxy)naphthalene-1,4-dione
CID 46885663
(1S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(3-methylbut-2-enyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 11234254
2-[(1S,3R,4aS,10aR)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid
CID 3055649
2-[(1S,3R,4aR,10aS)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid
CID 12804717
2-[(1S,3R,10aS)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid
CID 162918404
5-hydroxy-2-methyl-2,3-dihydronaphthalene-1,4-dione
CID 14412241
3-(2-methylbut-3-en-2-yl)-3-(3-methylbut-2-enyl)chromene-2,4-dione
CID 101243052
1a-acetyl-3,7-dihydroxy-7a-methyl-7H-naphtho[2,3-b]oxiren-2-one
CID 162845090
5-hydroxy-2,3-diphenyl-2,3-dihydronaphthalene-1,4-dione
CID 139635069
5-hydroxy-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione
CID 54580027

Frequently Asked Questions

What is the IUPAC name of (1aS,7aS)-3-hydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione?
The IUPAC name of (1aS,7aS)-3-hydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione (CID 57383997) is (1aS,7aS)-3-hydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione.
What is the SMILES notation for (1aS,7aS)-3-hydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione?
The canonical SMILES for (1aS,7aS)-3-hydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione is CC(C)=CC[C@]12O[C@@H]1C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of (1aS,7aS)-3-hydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione?
The InChIKey is LFQYQHFKJJMVTR-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H14O4/c1-8(2)6-7-15-13(18)11-9(4-3-5-10(11)16)12(17)14(15)19-15/h3-6,14,16H,7H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (1aS,7aS)-3-hydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione?
(1aS,7aS)-3-hydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione has a molecular weight of 258.27 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,7aS)-3-hydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione is sourced from PubChem (CID 57383997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).