[(2S,3R,6R,7R,9R)-9-acetyloxy-3,9-dimethyl-13-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate

C24H36O6 — CID 23427548

IUPAC[(2S,3R,6R,7R,9R)-9-acetyloxy-3,9-dimethyl-13-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate
SMILESC=C1CC2OC([C@@H]3C(C(C)C)CC[C@@](C)(OC(C)=O)[C@H]23)[C@](C)(OC(C)=O)CCC1=O
InChIInChI=1S/C24H36O6/c1-13(2)17-8-10-23(6,29-15(4)25)21-19-12-14(3)18(27)9-11-24(7,30-16(5)26)22(28-19)20(17)21/h13,17,19-22H,3,8-12H2,1-2,4-7H3/t17?,19?,20-,21-,22?,23-,24-/m1/s1
InChIKeyYGYFFBRNBRPDNU-RUBLSMPRSA-N
MW420.55 g/mol
LogP4.01
Rot. Bonds3

About [(2S,3R,6R,7R,9R)-9-acetyloxy-3,9-dimethyl-13-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate

[(2S,3R,6R,7R,9R)-9-acetyloxy-3,9-dimethyl-13-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate (PubChem CID 23427548) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is [(2S,3R,6R,7R,9R)-9-acetyloxy-3,9-dimethyl-13-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,6R,7R,9R)-9-acetyloxy-3,9-dimethyl-13-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate
PubChem CID23427548
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name[(2S,3R,6R,7R,9R)-9-acetyloxy-3,9-dimethyl-13-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate
SMILESC=C1CC2OC([C@@H]3C(C(C)C)CC[C@@](C)(OC(C)=O)[C@H]23)[C@](C)(OC(C)=O)CCC1=O
InChIInChI=1S/C24H36O6/c1-13(2)17-8-10-23(6,29-15(4)25)21-19-12-14(3)18(27)9-11-24(7,30-16(5)26)22(28-19)20(17)21/h13,17,19-22H,3,8-12H2,1-2,4-7H3/t17?,19?,20-,21-,22?,23-,24-/m1/s1
InChIKeyYGYFFBRNBRPDNU-RUBLSMPRSA-N
XLogP4.01
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,3R,6R,7R,9R)-9-acetyloxy-3,9-dimethyl-13-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate with MolForge

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Related Compounds

[(1S,2R,3S,6S,7S,8S,9S,12Z)-9-acetyloxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-3-yl] acetate
CID 101067699
[(1S,2R,3S,6S,7S,8S,9S,12R)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate
CID 162880400
(5,6,14-triacetyloxy-6,14-dimethyl-10-methylidene-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl) acetate
CID 73195399
(3-acetyloxy-5-hydroxy-3,9-dimethyl-13-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl) butanoate
CID 74963521
[(1R,2S,3R,6R,7R,8S)-3-methyl-9,13-dioxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate
CID 134972723
[(1S,2S,3S,6S,7R,8S,11R,14S)-6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate
CID 15949925
[(1R,2R,6R,7R,8R,13S)-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] acetate
CID 162969619
[(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] acetate
CID 14313366
(6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) pentadecanoate
CID 163112851
(6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) decanoate
CID 163107020
[(1R,2R,3R,6R,7S,8S,9S,10R,14R)-6,10-diacetyloxy-14-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] acetate
CID 11340644
[(1R,2R,3R,5S,7R,8S,9S,10R,11S,14R)-5,14-diacetyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate
CID 163113786

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,6R,7R,9R)-9-acetyloxy-3,9-dimethyl-13-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate?
The IUPAC name of [(2S,3R,6R,7R,9R)-9-acetyloxy-3,9-dimethyl-13-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate (CID 23427548) is [(2S,3R,6R,7R,9R)-9-acetyloxy-3,9-dimethyl-13-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,6R,7R,9R)-9-acetyloxy-3,9-dimethyl-13-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate?
The canonical SMILES for [(2S,3R,6R,7R,9R)-9-acetyloxy-3,9-dimethyl-13-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate is C=C1CC2OC([C@@H]3C(C(C)C)CC[C@@](C)(OC(C)=O)[C@H]23)[C@](C)(OC(C)=O)CCC1=O.
What is the InChIKey of [(2S,3R,6R,7R,9R)-9-acetyloxy-3,9-dimethyl-13-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate?
The InChIKey is YGYFFBRNBRPDNU-RUBLSMPRSA-N. The full InChI is InChI=1S/C24H36O6/c1-13(2)17-8-10-23(6,29-15(4)25)21-19-12-14(3)18(27)9-11-24(7,30-16(5)26)22(28-19)20(17)21/h13,17,19-22H,3,8-12H2,1-2,4-7H3/t17?,19?,20-,21-,22?,23-,24-/m1/s1.
What are the key properties of [(2S,3R,6R,7R,9R)-9-acetyloxy-3,9-dimethyl-13-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate?
[(2S,3R,6R,7R,9R)-9-acetyloxy-3,9-dimethyl-13-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate has a molecular weight of 420.55 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,6R,7R,9R)-9-acetyloxy-3,9-dimethyl-13-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate is sourced from PubChem (CID 23427548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).