(3S,4R,7R,10S,13R)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadec-1(16)-en-15-one

C19H26O2 — CID 134924259

IUPAC(3S,4R,7R,10S,13R)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadec-1(16)-en-15-one
SMILESC=C1C[C@@H]2OC(C)(C)[C@@H]3CC(=O)C(=C23)C[C@H]2[C@H](C)CC[C@@H]12
InChIInChI=1S/C19H26O2/c1-10-5-6-12-11(2)7-17-18-14(8-13(10)12)16(20)9-15(18)19(3,4)21-17/h10,12-13,15,17H,2,5-9H2,1,3-4H3/t10-,12+,13+,15-,17+/m1/s1
InChIKeyZRTJTZNEZIFPPJ-VUOJEKOBSA-N
MW286.41 g/mol
LogP4.06
Rot. Bonds

About (3S,4R,7R,10S,13R)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadec-1(16)-en-15-one

(3S,4R,7R,10S,13R)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadec-1(16)-en-15-one (PubChem CID 134924259) has the molecular formula C19H26O2 and a molecular weight of 286.41 g/mol. Its IUPAC name is (3S,4R,7R,10S,13R)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadec-1(16)-en-15-one.

Molecular Properties

Compound Name(3S,4R,7R,10S,13R)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadec-1(16)-en-15-one
PubChem CID134924259
Molecular FormulaC19H26O2
Molecular Weight286.41 g/mol
Exact Mass286.19
IUPAC Name(3S,4R,7R,10S,13R)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadec-1(16)-en-15-one
SMILESC=C1C[C@@H]2OC(C)(C)[C@@H]3CC(=O)C(=C23)C[C@H]2[C@H](C)CC[C@@H]12
InChIInChI=1S/C19H26O2/c1-10-5-6-12-11(2)7-17-18-14(8-13(10)12)16(20)9-15(18)19(3,4)21-17/h10,12-13,15,17H,2,5-9H2,1,3-4H3/t10-,12+,13+,15-,17+/m1/s1
InChIKeyZRTJTZNEZIFPPJ-VUOJEKOBSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,4R,7R,10S,13R)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadec-1(16)-en-15-one with MolForge

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Related Compounds

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CID 11022499
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CID 11020762
(1R,3S,6R,7aR)-3-ethenyl-1,4-dimethyl-6-propan-2-yl-3,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one
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Frequently Asked Questions

What is the IUPAC name of (3S,4R,7R,10S,13R)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadec-1(16)-en-15-one?
The IUPAC name of (3S,4R,7R,10S,13R)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadec-1(16)-en-15-one (CID 134924259) is (3S,4R,7R,10S,13R)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadec-1(16)-en-15-one.
What is the SMILES notation for (3S,4R,7R,10S,13R)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadec-1(16)-en-15-one?
The canonical SMILES for (3S,4R,7R,10S,13R)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadec-1(16)-en-15-one is C=C1C[C@@H]2OC(C)(C)[C@@H]3CC(=O)C(=C23)C[C@H]2[C@H](C)CC[C@@H]12.
What is the InChIKey of (3S,4R,7R,10S,13R)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadec-1(16)-en-15-one?
The InChIKey is ZRTJTZNEZIFPPJ-VUOJEKOBSA-N. The full InChI is InChI=1S/C19H26O2/c1-10-5-6-12-11(2)7-17-18-14(8-13(10)12)16(20)9-15(18)19(3,4)21-17/h10,12-13,15,17H,2,5-9H2,1,3-4H3/t10-,12+,13+,15-,17+/m1/s1.
What are the key properties of (3S,4R,7R,10S,13R)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadec-1(16)-en-15-one?
(3S,4R,7R,10S,13R)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadec-1(16)-en-15-one has a molecular weight of 286.41 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,7R,10S,13R)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadec-1(16)-en-15-one is sourced from PubChem (CID 134924259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).