(1aS,4S,4aS,8aR)-5-acetyl-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one

C14H20O3 — CID 23425386

IUPAC(1aS,4S,4aS,8aR)-5-acetyl-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one
SMILESCC(=O)C1C(=O)CC[C@]23O[C@H]2CC[C@H](C)[C@@]13C
InChIInChI=1S/C14H20O3/c1-8-4-5-11-14(17-11)7-6-10(16)12(9(2)15)13(8,14)3/h8,11-12H,4-7H2,1-3H3/t8-,11-,12?,13-,14-/m0/s1
InChIKeyGEKIRUNXRBCQFB-BKCJNNDSSA-N
MW236.31 g/mol
LogP2.13
Rot. Bonds1

About (1aS,4S,4aS,8aR)-5-acetyl-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one

(1aS,4S,4aS,8aR)-5-acetyl-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one (PubChem CID 23425386) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1aS,4S,4aS,8aR)-5-acetyl-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one.

Molecular Properties

Compound Name(1aS,4S,4aS,8aR)-5-acetyl-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one
PubChem CID23425386
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1aS,4S,4aS,8aR)-5-acetyl-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one
SMILESCC(=O)C1C(=O)CC[C@]23O[C@H]2CC[C@H](C)[C@@]13C
InChIInChI=1S/C14H20O3/c1-8-4-5-11-14(17-11)7-6-10(16)12(9(2)15)13(8,14)3/h8,11-12H,4-7H2,1-3H3/t8-,11-,12?,13-,14-/m0/s1
InChIKeyGEKIRUNXRBCQFB-BKCJNNDSSA-N
XLogP2.13
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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
(5-acetyl-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-6-yl) acetate
CID 74051498
(1S,3R,6S,7S)-6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane
CID 22832144
2-acetyl-4,4-dimethylcyclohexane-1,3-dione
CID 22648327
3a,4-dimethyl-2,3,4,5,6,6a-hexahydropentalen-1-one
CID 130038182
[(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] 2-[[(1R)-1-hydroxyethoxy]methyl]prop-2-enoate
CID 163013449
(6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl) (E)-2-methylbut-2-enoate
CID 5367739
[(1S,3S,8S,9S,10S,13R)-3-ethoxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-8-yl] 2-methylprop-2-enoate
CID 177440655
(3-ethoxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-8-yl) 2-methylprop-2-enoate
CID 162998475
3-hydroxy-2,2-dimethyloxan-4-one
CID 14977609
(1S,3R,7R,9R,10S,13R)-9,10-dimethyl-6-methylidene-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one
CID 14357574
(1S,2R,5S,6R,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one
CID 143728698

Frequently Asked Questions

What is the IUPAC name of (1aS,4S,4aS,8aR)-5-acetyl-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one?
The IUPAC name of (1aS,4S,4aS,8aR)-5-acetyl-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one (CID 23425386) is (1aS,4S,4aS,8aR)-5-acetyl-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one.
What is the SMILES notation for (1aS,4S,4aS,8aR)-5-acetyl-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one?
The canonical SMILES for (1aS,4S,4aS,8aR)-5-acetyl-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one is CC(=O)C1C(=O)CC[C@]23O[C@H]2CC[C@H](C)[C@@]13C.
What is the InChIKey of (1aS,4S,4aS,8aR)-5-acetyl-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one?
The InChIKey is GEKIRUNXRBCQFB-BKCJNNDSSA-N. The full InChI is InChI=1S/C14H20O3/c1-8-4-5-11-14(17-11)7-6-10(16)12(9(2)15)13(8,14)3/h8,11-12H,4-7H2,1-3H3/t8-,11-,12?,13-,14-/m0/s1.
What are the key properties of (1aS,4S,4aS,8aR)-5-acetyl-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one?
(1aS,4S,4aS,8aR)-5-acetyl-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one has a molecular weight of 236.31 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,4S,4aS,8aR)-5-acetyl-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one is sourced from PubChem (CID 23425386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).