(1S,3S,6S,7S,10S)-3-methoxy-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one

C16H16O3 — CID 101210350

IUPAC(1S,3S,6S,7S,10S)-3-methoxy-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
SMILESCO[C@]12OC[C@H]3[C@H](c4ccccc4)[C@H](C=C[C@@H]31)C2=O
InChIInChI=1S/C16H16O3/c1-18-16-13-8-7-11(15(16)17)14(12(13)9-19-16)10-5-3-2-4-6-10/h2-8,11-14H,9H2,1H3/t11-,12+,13-,14+,16-/m0/s1
InChIKeyHGGSVWDKJCLIAF-QKDZRIPBSA-N
MW256.30 g/mol
LogP2.14
Rot. Bonds2

About (1S,3S,6S,7S,10S)-3-methoxy-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one

(1S,3S,6S,7S,10S)-3-methoxy-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one (PubChem CID 101210350) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is (1S,3S,6S,7S,10S)-3-methoxy-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one.

Molecular Properties

Compound Name(1S,3S,6S,7S,10S)-3-methoxy-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
PubChem CID101210350
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name(1S,3S,6S,7S,10S)-3-methoxy-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
SMILESCO[C@]12OC[C@H]3[C@H](c4ccccc4)[C@H](C=C[C@@H]31)C2=O
InChIInChI=1S/C16H16O3/c1-18-16-13-8-7-11(15(16)17)14(12(13)9-19-16)10-5-3-2-4-6-10/h2-8,11-14H,9H2,1H3/t11-,12+,13-,14+,16-/m0/s1
InChIKeyHGGSVWDKJCLIAF-QKDZRIPBSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(1R,3R,6R,7R,10R)-3-methoxy-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 101210349
(1S,3R,6R,7S,10R)-8-bromo-3-methoxy-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10980567
(1S,3R,6R,7S,10S)-8-bromo-3-methoxy-1-methyl-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 11100162
(1S,5R,6S,7R,8S,12S,14S,15S)-14,15-dimethoxy-14,15-dimethyl-6,7-diphenyl-3,10,13,16-tetraoxatricyclo[10.4.0.05,8]hexadecane-4,9-dione
CID 10625076
methyl (1S,3R,6R,7R,10R)-3-methoxy-2-oxo-10-[(E)-prop-1-enyl]-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate
CID 11011315
(3S,4R)-3-methoxy-3-methyl-4-phenyloxetan-2-one
CID 10058396
(1S,2S,6R,9S)-9-methyl-2-phenyl-5,7-dioxatricyclo[4.2.1.03,9]nonan-4-one
CID 102330634
(1S,2R,3R,4S,5R)-1-methyl-2,3,4-triphenylspiro[8-oxatricyclo[3.2.1.02,4]octane-7,1'-cyclopropane]-6-one
CID 11654030
(2R,3R)-2-methoxy-3-phenyl-2,3-dihydrofuran
CID 101238409
[(1R,2S,3S)-2-ethynyl-3-methoxycyclopropyl]benzene
CID 91147998
(5S,6R)-2,2-dimethyl-6-phenyl-3-oxabicyclo[3.2.0]heptane
CID 171904735
5,5-bis(methoxymethyl)-2-phenyl-1,3-dioxane
CID 12721367

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,7S,10S)-3-methoxy-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
The IUPAC name of (1S,3S,6S,7S,10S)-3-methoxy-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one (CID 101210350) is (1S,3S,6S,7S,10S)-3-methoxy-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one.
What is the SMILES notation for (1S,3S,6S,7S,10S)-3-methoxy-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
The canonical SMILES for (1S,3S,6S,7S,10S)-3-methoxy-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one is CO[C@]12OC[C@H]3[C@H](c4ccccc4)[C@H](C=C[C@@H]31)C2=O.
What is the InChIKey of (1S,3S,6S,7S,10S)-3-methoxy-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
The InChIKey is HGGSVWDKJCLIAF-QKDZRIPBSA-N. The full InChI is InChI=1S/C16H16O3/c1-18-16-13-8-7-11(15(16)17)14(12(13)9-19-16)10-5-3-2-4-6-10/h2-8,11-14H,9H2,1H3/t11-,12+,13-,14+,16-/m0/s1.
What are the key properties of (1S,3S,6S,7S,10S)-3-methoxy-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
(1S,3S,6S,7S,10S)-3-methoxy-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one has a molecular weight of 256.30 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6S,7S,10S)-3-methoxy-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one is sourced from PubChem (CID 101210350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).