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

C19H28O2 — CID 15812712

IUPAC(1S,3S,4R,7R,10S,13S,16S)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadecan-15-one
SMILESC=C1C[C@@H]2OC(C)(C)[C@H]3CC(=O)[C@@H](C[C@H]4[C@H](C)CC[C@@H]14)[C@@H]23
InChIInChI=1S/C19H28O2/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/h10,12-15,17-18H,2,5-9H2,1,3-4H3/t10-,12+,13+,14-,15+,17+,18-/m1/s1
InChIKeyKGEOIIFYJMRZTR-DJACPVBPSA-N
MW288.43 g/mol
LogP4.00
Rot. Bonds

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

(1S,3S,4R,7R,10S,13S,16S)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadecan-15-one (PubChem CID 15812712) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (1S,3S,4R,7R,10S,13S,16S)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadecan-15-one.

Molecular Properties

Compound Name(1S,3S,4R,7R,10S,13S,16S)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadecan-15-one
PubChem CID15812712
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(1S,3S,4R,7R,10S,13S,16S)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadecan-15-one
SMILESC=C1C[C@@H]2OC(C)(C)[C@H]3CC(=O)[C@@H](C[C@H]4[C@H](C)CC[C@@H]14)[C@@H]23
InChIInChI=1S/C19H28O2/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/h10,12-15,17-18H,2,5-9H2,1,3-4H3/t10-,12+,13+,14-,15+,17+,18-/m1/s1
InChIKeyKGEOIIFYJMRZTR-DJACPVBPSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(3S,4R,7R,10S,13S)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadec-1(16)-en-15-one
CID 11022499
(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
5-Butyl-1-prop-2-enyl-5-propoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
CID 153378386
(1S,4R,5E,7S,13S)-5-(methoxymethylidene)-2-oxatricyclo[5.5.1.04,13]tridecan-6-one
CID 10728519
(1R,4S,7R,8R,11S,12R)-6,6,12-trimethyl-2-methylidene-9-oxo-5-oxatricyclo[9.3.0.04,8]tetradecane-7-carbaldehyde
CID 11000774
1-[(3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-yl]ethanone
CID 15253226
(5E)-5-(methoxymethylidene)-2-oxatricyclo[5.5.1.04,13]tridecan-6-one
CID 101111054
(1R,4S,7R,8R,11S,12R)-7-ethenyl-6,6,12-trimethyl-2-methylidene-5-oxatricyclo[9.3.0.04,8]tetradecan-9-one
CID 101710241
(3aR,4R,6aR)-4-(3-methylbut-1-en-2-yl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5-one
CID 101733377

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,7R,10S,13S,16S)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadecan-15-one?
The IUPAC name of (1S,3S,4R,7R,10S,13S,16S)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadecan-15-one (CID 15812712) is (1S,3S,4R,7R,10S,13S,16S)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadecan-15-one.
What is the SMILES notation for (1S,3S,4R,7R,10S,13S,16S)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadecan-15-one?
The canonical SMILES for (1S,3S,4R,7R,10S,13S,16S)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadecan-15-one is C=C1C[C@@H]2OC(C)(C)[C@H]3CC(=O)[C@@H](C[C@H]4[C@H](C)CC[C@@H]14)[C@@H]23.
What is the InChIKey of (1S,3S,4R,7R,10S,13S,16S)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadecan-15-one?
The InChIKey is KGEOIIFYJMRZTR-DJACPVBPSA-N. The full InChI is InChI=1S/C19H28O2/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/h10,12-15,17-18H,2,5-9H2,1,3-4H3/t10-,12+,13+,14-,15+,17+,18-/m1/s1.
What are the key properties of (1S,3S,4R,7R,10S,13S,16S)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadecan-15-one?
(1S,3S,4R,7R,10S,13S,16S)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadecan-15-one has a molecular weight of 288.43 g/mol, XLogP of 4.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,7R,10S,13S,16S)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadecan-15-one is sourced from PubChem (CID 15812712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).