[(1R,2S,3R,6R,7R,8R,9R,12S)-9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate

C24H38O6 — CID 44559756

IUPAC[(1R,2S,3R,6R,7R,8R,9R,12S)-9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate
SMILESC=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@](C)(OC(C)=O)CC[C@@H]3C(C)C)[C@](C)(OC(C)=O)CC[C@@H]1O
InChIInChI=1S/C24H38O6/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/h13,17-22,27H,3,8-12H2,1-2,4-7H3/t17-,18+,19-,20-,21-,22-,23-,24-/m1/s1
InChIKeyYYWAZFIYYLCNKD-SGOLCUKSSA-N
MW422.56 g/mol
LogP3.80
Rot. Bonds3

About [(1R,2S,3R,6R,7R,8R,9R,12S)-9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate

[(1R,2S,3R,6R,7R,8R,9R,12S)-9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate (PubChem CID 44559756) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is [(1R,2S,3R,6R,7R,8R,9R,12S)-9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,6R,7R,8R,9R,12S)-9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate
PubChem CID44559756
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name[(1R,2S,3R,6R,7R,8R,9R,12S)-9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate
SMILESC=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@](C)(OC(C)=O)CC[C@@H]3C(C)C)[C@](C)(OC(C)=O)CC[C@@H]1O
InChIInChI=1S/C24H38O6/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/h13,17-22,27H,3,8-12H2,1-2,4-7H3/t17-,18+,19-,20-,21-,22-,23-,24-/m1/s1
InChIKeyYYWAZFIYYLCNKD-SGOLCUKSSA-N
XLogP3.80
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,6R,7R,8R,9R,12S)-9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,6R,7R,8R,9R,12S)-9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate?
The IUPAC name of [(1R,2S,3R,6R,7R,8R,9R,12S)-9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate (CID 44559756) is [(1R,2S,3R,6R,7R,8R,9R,12S)-9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate.
What is the SMILES notation for [(1R,2S,3R,6R,7R,8R,9R,12S)-9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate?
The canonical SMILES for [(1R,2S,3R,6R,7R,8R,9R,12S)-9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate is C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@](C)(OC(C)=O)CC[C@@H]3C(C)C)[C@](C)(OC(C)=O)CC[C@@H]1O.
What is the InChIKey of [(1R,2S,3R,6R,7R,8R,9R,12S)-9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate?
The InChIKey is YYWAZFIYYLCNKD-SGOLCUKSSA-N. The full InChI is InChI=1S/C24H38O6/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/h13,17-22,27H,3,8-12H2,1-2,4-7H3/t17-,18+,19-,20-,21-,22-,23-,24-/m1/s1.
What are the key properties of [(1R,2S,3R,6R,7R,8R,9R,12S)-9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate?
[(1R,2S,3R,6R,7R,8R,9R,12S)-9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate has a molecular weight of 422.56 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,6R,7R,8R,9R,12S)-9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate is sourced from PubChem (CID 44559756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).