[(1S,2S,6S,7S,8S,9R,12R)-12-acetyloxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate

C26H40O5 — CID 44559749

IUPAC[(1S,2S,6S,7S,8S,9R,12R)-12-acetyloxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
SMILESC=C1CC[C@@H](C(C)C)[C@H]2[C@@H]1[C@@H]1CC(=C)[C@H](OC(C)=O)CC[C@@](C)(OC(=O)CCC)[C@H]2O1
InChIInChI=1S/C26H40O5/c1-8-9-22(28)31-26(7)13-12-20(29-18(6)27)17(5)14-21-23-16(4)10-11-19(15(2)3)24(23)25(26)30-21/h15,19-21,23-25H,4-5,8-14H2,1-3,6-7H3/t19-,20+,21-,23-,24-,25-,26+/m0/s1
InChIKeyLDKXFFLNFSVXJW-XSPPCYKZSA-N
MW432.60 g/mol
LogP5.38
Rot. Bonds5

About [(1S,2S,6S,7S,8S,9R,12R)-12-acetyloxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate

[(1S,2S,6S,7S,8S,9R,12R)-12-acetyloxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate (PubChem CID 44559749) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is [(1S,2S,6S,7S,8S,9R,12R)-12-acetyloxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate.

Molecular Properties

Compound Name[(1S,2S,6S,7S,8S,9R,12R)-12-acetyloxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
PubChem CID44559749
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Name[(1S,2S,6S,7S,8S,9R,12R)-12-acetyloxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
SMILESC=C1CC[C@@H](C(C)C)[C@H]2[C@@H]1[C@@H]1CC(=C)[C@H](OC(C)=O)CC[C@@](C)(OC(=O)CCC)[C@H]2O1
InChIInChI=1S/C26H40O5/c1-8-9-22(28)31-26(7)13-12-20(29-18(6)27)17(5)14-21-23-16(4)10-11-19(15(2)3)24(23)25(26)30-21/h15,19-21,23-25H,4-5,8-14H2,1-3,6-7H3/t19-,20+,21-,23-,24-,25-,26+/m0/s1
InChIKeyLDKXFFLNFSVXJW-XSPPCYKZSA-N
XLogP5.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6S,7S,8S,9R,12R)-12-acetyloxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate?
The IUPAC name of [(1S,2S,6S,7S,8S,9R,12R)-12-acetyloxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate (CID 44559749) is [(1S,2S,6S,7S,8S,9R,12R)-12-acetyloxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate.
What is the SMILES notation for [(1S,2S,6S,7S,8S,9R,12R)-12-acetyloxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate?
The canonical SMILES for [(1S,2S,6S,7S,8S,9R,12R)-12-acetyloxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate is C=C1CC[C@@H](C(C)C)[C@H]2[C@@H]1[C@@H]1CC(=C)[C@H](OC(C)=O)CC[C@@](C)(OC(=O)CCC)[C@H]2O1.
What is the InChIKey of [(1S,2S,6S,7S,8S,9R,12R)-12-acetyloxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate?
The InChIKey is LDKXFFLNFSVXJW-XSPPCYKZSA-N. The full InChI is InChI=1S/C26H40O5/c1-8-9-22(28)31-26(7)13-12-20(29-18(6)27)17(5)14-21-23-16(4)10-11-19(15(2)3)24(23)25(26)30-21/h15,19-21,23-25H,4-5,8-14H2,1-3,6-7H3/t19-,20+,21-,23-,24-,25-,26+/m0/s1.
What are the key properties of [(1S,2S,6S,7S,8S,9R,12R)-12-acetyloxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate?
[(1S,2S,6S,7S,8S,9R,12R)-12-acetyloxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate has a molecular weight of 432.60 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6S,7S,8S,9R,12R)-12-acetyloxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate is sourced from PubChem (CID 44559749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).