(3,16,18-triacetyloxy-6,12,12-trimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate

C28H38O10 — CID 4238832

IUPAC(3,16,18-triacetyloxy-6,12,12-trimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate
SMILESCC(=O)OC1CC2C(C)C(=O)C3(C4CC5C(C)(C)CCC(OC(C)=O)C5(C(OC(C)=O)O4)C13)C2OC(C)=O
InChIInChI=1S/C28H38O10/c1-12-17-10-18(34-13(2)29)22-27-19(26(6,7)9-8-20(27)35-14(3)30)11-21(38-25(27)37-16(5)32)28(22,23(12)33)24(17)36-15(4)31/h12,17-22,24-25H,8-11H2,1-7H3
InChIKeySIUUVHCUNLXSAT-UHFFFAOYSA-N
MW534.60 g/mol
LogP2.74
Rot. Bonds4

About (3,16,18-triacetyloxy-6,12,12-trimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate

(3,16,18-triacetyloxy-6,12,12-trimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate (PubChem CID 4238832) has the molecular formula C28H38O10 and a molecular weight of 534.60 g/mol. Its IUPAC name is (3,16,18-triacetyloxy-6,12,12-trimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate.

Molecular Properties

Compound Name(3,16,18-triacetyloxy-6,12,12-trimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate
PubChem CID4238832
Molecular FormulaC28H38O10
Molecular Weight534.60 g/mol
Exact Mass534.25
IUPAC Name(3,16,18-triacetyloxy-6,12,12-trimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate
SMILESCC(=O)OC1CC2C(C)C(=O)C3(C4CC5C(C)(C)CCC(OC(C)=O)C5(C(OC(C)=O)O4)C13)C2OC(C)=O
InChIInChI=1S/C28H38O10/c1-12-17-10-18(34-13(2)29)22-27-19(26(6,7)9-8-20(27)35-14(3)30)11-21(38-25(27)37-16(5)32)28(22,23(12)33)24(17)36-15(4)31/h12,17-22,24-25H,8-11H2,1-7H3
InChIKeySIUUVHCUNLXSAT-UHFFFAOYSA-N
XLogP2.74
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (3,16,18-triacetyloxy-6,12,12-trimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate with MolForge

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Launch Full Analysis

Related Compounds

[(1S,2S,3S,5S,8S,9S,11R,15R,16S,18R)-3,16,18-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 98101749
[(1S,2R,4R,8R,9R,10R,11S,13R,14R,16R)-11-acetyloxy-2,16-dihydroxy-5,5,9,14-tetramethyl-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 97182302
[(1S,2R,4R,8R,9R,10R,11S,13R,14R,16S)-11-acetyloxy-2,16-dihydroxy-5,5,9,14-tetramethyl-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 7160241
[(1S,3S,5S,8S,9S,11R,15R,16R,17R)-3,16,17-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-15-pentacyclo[7.6.1.15,8.01,11.02,8]heptadecanyl] acetate
CID 50741846
[(1R,2R,6R,8R,12R,13R,15S,17S)-15-acetyloxy-4,4,9,9,13-pentamethyl-18-methylidene-19-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-12-yl] acetate
CID 50741842
[(1S,2R,5S,7R,8R,9R,11R,15S,18R)-7,15-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate
CID 45100925
[(1S,2R,5S,7R,8R,9R,11R,15S,16S,18R)-7,15-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate
CID 102160066
(2,11,16-triacetyloxy-9-formyl-5,5-dimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 5099214
[(4R,8R,9R,13R)-11-acetyloxy-2,13,16-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 146028214
(2,16-diacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 14313610
(1S,2S,3S,5S,8S,9S,11R,15R,16R,18R)-3,15,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 98101726
[(1R,2R,4R,8R,9R,10R,11S,13R,16S)-2,11,16-triacetyloxy-13-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 95242399

Frequently Asked Questions

What is the IUPAC name of (3,16,18-triacetyloxy-6,12,12-trimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate?
The IUPAC name of (3,16,18-triacetyloxy-6,12,12-trimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate (CID 4238832) is (3,16,18-triacetyloxy-6,12,12-trimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate.
What is the SMILES notation for (3,16,18-triacetyloxy-6,12,12-trimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate?
The canonical SMILES for (3,16,18-triacetyloxy-6,12,12-trimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate is CC(=O)OC1CC2C(C)C(=O)C3(C4CC5C(C)(C)CCC(OC(C)=O)C5(C(OC(C)=O)O4)C13)C2OC(C)=O.
What is the InChIKey of (3,16,18-triacetyloxy-6,12,12-trimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate?
The InChIKey is SIUUVHCUNLXSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O10/c1-12-17-10-18(34-13(2)29)22-27-19(26(6,7)9-8-20(27)35-14(3)30)11-21(38-25(27)37-16(5)32)28(22,23(12)33)24(17)36-15(4)31/h12,17-22,24-25H,8-11H2,1-7H3.
What are the key properties of (3,16,18-triacetyloxy-6,12,12-trimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate?
(3,16,18-triacetyloxy-6,12,12-trimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate has a molecular weight of 534.60 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,16,18-triacetyloxy-6,12,12-trimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate is sourced from PubChem (CID 4238832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).