(5-acetyl-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-6-yl) acetate

C16H24O4 — CID 74051498

IUPAC(5-acetyl-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-6-yl) acetate
SMILESCC(=O)OC1CCC23OC2CCC(C)C3(C)C1C(C)=O
InChIInChI=1S/C16H24O4/c1-9-5-6-13-16(20-13)8-7-12(19-11(3)18)14(10(2)17)15(9,16)4/h9,12-14H,5-8H2,1-4H3
InChIKeyFJTQERPWISBLSZ-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.49
Rot. Bonds2

About (5-acetyl-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-6-yl) acetate

(5-acetyl-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-6-yl) acetate (PubChem CID 74051498) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (5-acetyl-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-6-yl) acetate.

Molecular Properties

Compound Name(5-acetyl-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-6-yl) acetate
PubChem CID74051498
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(5-acetyl-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-6-yl) acetate
SMILESCC(=O)OC1CCC23OC2CCC(C)C3(C)C1C(C)=O
InChIInChI=1S/C16H24O4/c1-9-5-6-13-16(20-13)8-7-12(19-11(3)18)14(10(2)17)15(9,16)4/h9,12-14H,5-8H2,1-4H3
InChIKeyFJTQERPWISBLSZ-UHFFFAOYSA-N
XLogP2.49
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
(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
[(1S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
CID 10678728
(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
[(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
[(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
[(1S,2R,6S,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] acetate
CID 15227205
(4,4a-dimethyl-6-prop-1-en-2-yl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-7-yl) 2-methylbut-2-enoate
CID 163010320
1,4-dioxaspiro[4.5]decan-8-yl acetate
CID 45037040
(15-acetyl-2,14,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl) acetate
CID 3338600
[(1S,2S,4R,7R,9S,11R,12R)-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-11-yl] acetate
CID 91895397

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-6-yl) acetate?
The IUPAC name of (5-acetyl-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-6-yl) acetate (CID 74051498) is (5-acetyl-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-6-yl) acetate.
What is the SMILES notation for (5-acetyl-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-6-yl) acetate?
The canonical SMILES for (5-acetyl-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-6-yl) acetate is CC(=O)OC1CCC23OC2CCC(C)C3(C)C1C(C)=O.
What is the InChIKey of (5-acetyl-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-6-yl) acetate?
The InChIKey is FJTQERPWISBLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-9-5-6-13-16(20-13)8-7-12(19-11(3)18)14(10(2)17)15(9,16)4/h9,12-14H,5-8H2,1-4H3.
What are the key properties of (5-acetyl-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-6-yl) acetate?
(5-acetyl-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-6-yl) acetate has a molecular weight of 280.36 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-6-yl) acetate is sourced from PubChem (CID 74051498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).