1-[(1aS,4aS)-1a,4a-dimethyl-3,4,5,6-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]ethanone

C14H20O2 — CID 6428344

IUPAC1-[(1aS,4aS)-1a,4a-dimethyl-3,4,5,6-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]ethanone
SMILESCC(=O)C1=CC23O[C@@]2(C)CCC[C@@]3(C)CC1
InChIInChI=1S/C14H20O2/c1-10(15)11-5-8-12(2)6-4-7-13(3)14(12,9-11)16-13/h9H,4-8H2,1-3H3/t12-,13-,14?/m0/s1
InChIKeyTWMMRCHAYIOZQQ-RFHHWMCGSA-N
MW220.31 g/mol
LogP3.01
Rot. Bonds1

About 1-[(1aS,4aS)-1a,4a-dimethyl-3,4,5,6-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]ethanone

1-[(1aS,4aS)-1a,4a-dimethyl-3,4,5,6-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]ethanone (PubChem CID 6428344) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-[(1aS,4aS)-1a,4a-dimethyl-3,4,5,6-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]ethanone.

Molecular Properties

Compound Name1-[(1aS,4aS)-1a,4a-dimethyl-3,4,5,6-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]ethanone
PubChem CID6428344
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name1-[(1aS,4aS)-1a,4a-dimethyl-3,4,5,6-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]ethanone
SMILESCC(=O)C1=CC23O[C@@]2(C)CCC[C@@]3(C)CC1
InChIInChI=1S/C14H20O2/c1-10(15)11-5-8-12(2)6-4-7-13(3)14(12,9-11)16-13/h9H,4-8H2,1-3H3/t12-,13-,14?/m0/s1
InChIKeyTWMMRCHAYIOZQQ-RFHHWMCGSA-N
XLogP3.01
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1aS,4aS)-1a,4a-dimethyl-3,4,5,6-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]ethanone?
The IUPAC name of 1-[(1aS,4aS)-1a,4a-dimethyl-3,4,5,6-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]ethanone (CID 6428344) is 1-[(1aS,4aS)-1a,4a-dimethyl-3,4,5,6-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]ethanone.
What is the SMILES notation for 1-[(1aS,4aS)-1a,4a-dimethyl-3,4,5,6-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]ethanone?
The canonical SMILES for 1-[(1aS,4aS)-1a,4a-dimethyl-3,4,5,6-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]ethanone is CC(=O)C1=CC23O[C@@]2(C)CCC[C@@]3(C)CC1.
What is the InChIKey of 1-[(1aS,4aS)-1a,4a-dimethyl-3,4,5,6-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]ethanone?
The InChIKey is TWMMRCHAYIOZQQ-RFHHWMCGSA-N. The full InChI is InChI=1S/C14H20O2/c1-10(15)11-5-8-12(2)6-4-7-13(3)14(12,9-11)16-13/h9H,4-8H2,1-3H3/t12-,13-,14?/m0/s1.
What are the key properties of 1-[(1aS,4aS)-1a,4a-dimethyl-3,4,5,6-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]ethanone?
1-[(1aS,4aS)-1a,4a-dimethyl-3,4,5,6-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]ethanone has a molecular weight of 220.31 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1aS,4aS)-1a,4a-dimethyl-3,4,5,6-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]ethanone is sourced from PubChem (CID 6428344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).