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

C14H18O4 — CID 90683033

IUPAC(1aS,4R,7S,7aR,7bR)-1a-acetyl-4-hydroxy-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one
SMILESCC(=O)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](O)CC[C@@H]1C
InChIInChI=1S/C14H18O4/c1-7-4-5-10(16)9-6-11(17)14(8(2)15)12(18-14)13(7,9)3/h6-7,10,12,16H,4-5H2,1-3H3/t7-,10+,12+,13+,14-/m0/s1
InChIKeyUWDXYEATJAHOGO-DBKVLCLLSA-N
MW250.29 g/mol
LogP1.02
Rot. Bonds1

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

(1aS,4R,7S,7aR,7bR)-1a-acetyl-4-hydroxy-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one (PubChem CID 90683033) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (1aS,4R,7S,7aR,7bR)-1a-acetyl-4-hydroxy-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one.

Molecular Properties

Compound Name(1aS,4R,7S,7aR,7bR)-1a-acetyl-4-hydroxy-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one
PubChem CID90683033
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(1aS,4R,7S,7aR,7bR)-1a-acetyl-4-hydroxy-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one
SMILESCC(=O)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](O)CC[C@@H]1C
InChIInChI=1S/C14H18O4/c1-7-4-5-10(16)9-6-11(17)14(8(2)15)12(18-14)13(7,9)3/h6-7,10,12,16H,4-5H2,1-3H3/t7-,10+,12+,13+,14-/m0/s1
InChIKeyUWDXYEATJAHOGO-DBKVLCLLSA-N
XLogP1.02
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1aS,4R,7S,7aS,7bR)-4-hydroxy-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
CID 25179732
3-acetyl-8-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 163060427
(4aS,5S,8R)-3-acetyl-8-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 90683034
[1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 3-hydroxy-2,4,6-trimethyloct-4-enoate
CID 75215338
(4aR,5S,8R,8aR)-8-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-4-one
CID 15381916
(6R,9S,9aR)-6-hydroxy-3-(hydroxymethyl)-9,9a-dimethyl-6,7,8,9-tetrahydrobenzo[g][1]benzofuran-4-one
CID 170990231
(4aS,5S,8R)-8-hydroxy-3-[(1R)-1-hydroxyethyl]-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 163018464
1-[(1aS,4S,4aS,5R,6R,8aR)-6-hydroxy-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl]ethanone
CID 5326390
(4'aR,8'R)-8'-hydroxy-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 15624595
6-hydroxy-7,7a-dimethyl-1a-(2-methyloxiran-2-yl)-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one
CID 14543466
(4aS,5S,8R)-8-hydroxy-3-(1-hydroxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 102479523
(1aS,3S,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one
CID 162999784

Frequently Asked Questions

What is the IUPAC name of (1aS,4R,7S,7aR,7bR)-1a-acetyl-4-hydroxy-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one?
The IUPAC name of (1aS,4R,7S,7aR,7bR)-1a-acetyl-4-hydroxy-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one (CID 90683033) is (1aS,4R,7S,7aR,7bR)-1a-acetyl-4-hydroxy-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one.
What is the SMILES notation for (1aS,4R,7S,7aR,7bR)-1a-acetyl-4-hydroxy-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one?
The canonical SMILES for (1aS,4R,7S,7aR,7bR)-1a-acetyl-4-hydroxy-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one is CC(=O)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](O)CC[C@@H]1C.
What is the InChIKey of (1aS,4R,7S,7aR,7bR)-1a-acetyl-4-hydroxy-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one?
The InChIKey is UWDXYEATJAHOGO-DBKVLCLLSA-N. The full InChI is InChI=1S/C14H18O4/c1-7-4-5-10(16)9-6-11(17)14(8(2)15)12(18-14)13(7,9)3/h6-7,10,12,16H,4-5H2,1-3H3/t7-,10+,12+,13+,14-/m0/s1.
What are the key properties of (1aS,4R,7S,7aR,7bR)-1a-acetyl-4-hydroxy-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one?
(1aS,4R,7S,7aR,7bR)-1a-acetyl-4-hydroxy-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one has a molecular weight of 250.29 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,4R,7S,7aR,7bR)-1a-acetyl-4-hydroxy-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one is sourced from PubChem (CID 90683033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).