(1S,2S,6S,7S,14R)-2,7,14-trimethyl-10-oxatricyclo[5.4.3.01,6]tetradec-3-en-12-one

C16H24O2 — CID 23281184

IUPAC(1S,2S,6S,7S,14R)-2,7,14-trimethyl-10-oxatricyclo[5.4.3.01,6]tetradec-3-en-12-one
SMILESC[C@@H]1CC(=O)[C@]23COCC[C@]1(C)[C@@H]2CC=C[C@@H]3C
InChIInChI=1S/C16H24O2/c1-11-5-4-6-13-15(3)7-8-18-10-16(11,13)14(17)9-12(15)2/h4-5,11-13H,6-10H2,1-3H3/t11-,12+,13-,15-,16-/m0/s1
InChIKeyBFCABVMKNDRCGL-AKIOZOGOSA-N
MW248.37 g/mol
LogP3.22
Rot. Bonds

About (1S,2S,6S,7S,14R)-2,7,14-trimethyl-10-oxatricyclo[5.4.3.01,6]tetradec-3-en-12-one

(1S,2S,6S,7S,14R)-2,7,14-trimethyl-10-oxatricyclo[5.4.3.01,6]tetradec-3-en-12-one (PubChem CID 23281184) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (1S,2S,6S,7S,14R)-2,7,14-trimethyl-10-oxatricyclo[5.4.3.01,6]tetradec-3-en-12-one.

Molecular Properties

Compound Name(1S,2S,6S,7S,14R)-2,7,14-trimethyl-10-oxatricyclo[5.4.3.01,6]tetradec-3-en-12-one
PubChem CID23281184
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(1S,2S,6S,7S,14R)-2,7,14-trimethyl-10-oxatricyclo[5.4.3.01,6]tetradec-3-en-12-one
SMILESC[C@@H]1CC(=O)[C@]23COCC[C@]1(C)[C@@H]2CC=C[C@@H]3C
InChIInChI=1S/C16H24O2/c1-11-5-4-6-13-15(3)7-8-18-10-16(11,13)14(17)9-12(15)2/h4-5,11-13H,6-10H2,1-3H3/t11-,12+,13-,15-,16-/m0/s1
InChIKeyBFCABVMKNDRCGL-AKIOZOGOSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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ethyl 3-[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate
CID 11244069
ethyl 3-[(1S,2R,4aS,6R,8aR)-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate
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CID 69644005
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CID 141290368
(8R,9S,10R,13S,14S)-13-(ethoxymethyl)-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S,14R)-2,7,14-trimethyl-10-oxatricyclo[5.4.3.01,6]tetradec-3-en-12-one?
The IUPAC name of (1S,2S,6S,7S,14R)-2,7,14-trimethyl-10-oxatricyclo[5.4.3.01,6]tetradec-3-en-12-one (CID 23281184) is (1S,2S,6S,7S,14R)-2,7,14-trimethyl-10-oxatricyclo[5.4.3.01,6]tetradec-3-en-12-one.
What is the SMILES notation for (1S,2S,6S,7S,14R)-2,7,14-trimethyl-10-oxatricyclo[5.4.3.01,6]tetradec-3-en-12-one?
The canonical SMILES for (1S,2S,6S,7S,14R)-2,7,14-trimethyl-10-oxatricyclo[5.4.3.01,6]tetradec-3-en-12-one is C[C@@H]1CC(=O)[C@]23COCC[C@]1(C)[C@@H]2CC=C[C@@H]3C.
What is the InChIKey of (1S,2S,6S,7S,14R)-2,7,14-trimethyl-10-oxatricyclo[5.4.3.01,6]tetradec-3-en-12-one?
The InChIKey is BFCABVMKNDRCGL-AKIOZOGOSA-N. The full InChI is InChI=1S/C16H24O2/c1-11-5-4-6-13-15(3)7-8-18-10-16(11,13)14(17)9-12(15)2/h4-5,11-13H,6-10H2,1-3H3/t11-,12+,13-,15-,16-/m0/s1.
What are the key properties of (1S,2S,6S,7S,14R)-2,7,14-trimethyl-10-oxatricyclo[5.4.3.01,6]tetradec-3-en-12-one?
(1S,2S,6S,7S,14R)-2,7,14-trimethyl-10-oxatricyclo[5.4.3.01,6]tetradec-3-en-12-one has a molecular weight of 248.37 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S,14R)-2,7,14-trimethyl-10-oxatricyclo[5.4.3.01,6]tetradec-3-en-12-one is sourced from PubChem (CID 23281184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).