[(1S,2R,3R,4R,6S,7S,8S,9S,12R)-3,9-diacetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] acetate

C26H40O8 — CID 10767078

IUPAC[(1S,2R,3R,4R,6S,7S,8S,9S,12R)-3,9-diacetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] acetate
SMILESC=C1C[C@@H]2O[C@@H]([C@@H]3[C@H]2[C@@](C)(OC(C)=O)[C@H](OC(C)=O)C[C@H]3C(C)C)[C@@](C)(OC(C)=O)CC[C@H]1O
InChIInChI=1S/C26H40O8/c1-13(2)18-12-21(31-15(4)27)26(8,34-17(6)29)23-20-11-14(3)19(30)9-10-25(7,33-16(5)28)24(32-20)22(18)23/h13,18-24,30H,3,9-12H2,1-2,4-8H3/t18-,19+,20-,21+,22-,23-,24-,25-,26-/m0/s1
InChIKeyZRFWYDWQAADALN-HTJLZVHASA-N
MW480.60 g/mol
LogP3.34
Rot. Bonds4

About [(1S,2R,3R,4R,6S,7S,8S,9S,12R)-3,9-diacetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] acetate

[(1S,2R,3R,4R,6S,7S,8S,9S,12R)-3,9-diacetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] acetate (PubChem CID 10767078) has the molecular formula C26H40O8 and a molecular weight of 480.60 g/mol. Its IUPAC name is [(1S,2R,3R,4R,6S,7S,8S,9S,12R)-3,9-diacetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3R,4R,6S,7S,8S,9S,12R)-3,9-diacetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] acetate
PubChem CID10767078
Molecular FormulaC26H40O8
Molecular Weight480.60 g/mol
Exact Mass480.27
IUPAC Name[(1S,2R,3R,4R,6S,7S,8S,9S,12R)-3,9-diacetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] acetate
SMILESC=C1C[C@@H]2O[C@@H]([C@@H]3[C@H]2[C@@](C)(OC(C)=O)[C@H](OC(C)=O)C[C@H]3C(C)C)[C@@](C)(OC(C)=O)CC[C@H]1O
InChIInChI=1S/C26H40O8/c1-13(2)18-12-21(31-15(4)27)26(8,34-17(6)29)23-20-11-14(3)19(30)9-10-25(7,33-16(5)28)24(32-20)22(18)23/h13,18-24,30H,3,9-12H2,1-2,4-8H3/t18-,19+,20-,21+,22-,23-,24-,25-,26-/m0/s1
InChIKeyZRFWYDWQAADALN-HTJLZVHASA-N
XLogP3.34
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R,4R,6S,7S,8S,9S,12R)-3,9-diacetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,6S,7S,8S,9S,12R)-3,9-diacetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] acetate?
The IUPAC name of [(1S,2R,3R,4R,6S,7S,8S,9S,12R)-3,9-diacetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] acetate (CID 10767078) is [(1S,2R,3R,4R,6S,7S,8S,9S,12R)-3,9-diacetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] acetate.
What is the SMILES notation for [(1S,2R,3R,4R,6S,7S,8S,9S,12R)-3,9-diacetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] acetate?
The canonical SMILES for [(1S,2R,3R,4R,6S,7S,8S,9S,12R)-3,9-diacetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] acetate is C=C1C[C@@H]2O[C@@H]([C@@H]3[C@H]2[C@@](C)(OC(C)=O)[C@H](OC(C)=O)C[C@H]3C(C)C)[C@@](C)(OC(C)=O)CC[C@H]1O.
What is the InChIKey of [(1S,2R,3R,4R,6S,7S,8S,9S,12R)-3,9-diacetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] acetate?
The InChIKey is ZRFWYDWQAADALN-HTJLZVHASA-N. The full InChI is InChI=1S/C26H40O8/c1-13(2)18-12-21(31-15(4)27)26(8,34-17(6)29)23-20-11-14(3)19(30)9-10-25(7,33-16(5)28)24(32-20)22(18)23/h13,18-24,30H,3,9-12H2,1-2,4-8H3/t18-,19+,20-,21+,22-,23-,24-,25-,26-/m0/s1.
What are the key properties of [(1S,2R,3R,4R,6S,7S,8S,9S,12R)-3,9-diacetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] acetate?
[(1S,2R,3R,4R,6S,7S,8S,9S,12R)-3,9-diacetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] acetate has a molecular weight of 480.60 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R,6S,7S,8S,9S,12R)-3,9-diacetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] acetate is sourced from PubChem (CID 10767078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).