[(1R,2R,3R,6R,7S,8R,11S,14R)-6,14-diacetyloxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate

C26H40O7 — CID 44559757

IUPAC[(1R,2R,3R,6R,7S,8R,11S,14R)-6,14-diacetyloxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-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]1OC(C)=O
InChIInChI=1S/C26H40O7/c1-14(2)19-9-11-25(7,32-17(5)28)23-21-13-15(3)20(30-16(4)27)10-12-26(8,33-18(6)29)24(31-21)22(19)23/h14,19-24H,3,9-13H2,1-2,4-8H3/t19-,20+,21-,22-,23-,24-,25-,26-/m1/s1
InChIKeyOZGFSWJUYGOEFE-LBMCJUAKSA-N
MW464.60 g/mol
LogP4.37
Rot. Bonds4

About [(1R,2R,3R,6R,7S,8R,11S,14R)-6,14-diacetyloxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate

[(1R,2R,3R,6R,7S,8R,11S,14R)-6,14-diacetyloxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate (PubChem CID 44559757) has the molecular formula C26H40O7 and a molecular weight of 464.60 g/mol. Its IUPAC name is [(1R,2R,3R,6R,7S,8R,11S,14R)-6,14-diacetyloxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,6R,7S,8R,11S,14R)-6,14-diacetyloxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate
PubChem CID44559757
Molecular FormulaC26H40O7
Molecular Weight464.60 g/mol
Exact Mass464.28
IUPAC Name[(1R,2R,3R,6R,7S,8R,11S,14R)-6,14-diacetyloxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-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]1OC(C)=O
InChIInChI=1S/C26H40O7/c1-14(2)19-9-11-25(7,32-17(5)28)23-21-13-15(3)20(30-16(4)27)10-12-26(8,33-18(6)29)24(31-21)22(19)23/h14,19-24H,3,9-13H2,1-2,4-8H3/t19-,20+,21-,22-,23-,24-,25-,26-/m1/s1
InChIKeyOZGFSWJUYGOEFE-LBMCJUAKSA-N
XLogP4.37
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,6R,7S,8R,11S,14R)-6,14-diacetyloxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,6R,7S,8R,11S,14R)-6,14-diacetyloxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate?
The IUPAC name of [(1R,2R,3R,6R,7S,8R,11S,14R)-6,14-diacetyloxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate (CID 44559757) is [(1R,2R,3R,6R,7S,8R,11S,14R)-6,14-diacetyloxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate.
What is the SMILES notation for [(1R,2R,3R,6R,7S,8R,11S,14R)-6,14-diacetyloxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate?
The canonical SMILES for [(1R,2R,3R,6R,7S,8R,11S,14R)-6,14-diacetyloxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-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]1OC(C)=O.
What is the InChIKey of [(1R,2R,3R,6R,7S,8R,11S,14R)-6,14-diacetyloxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate?
The InChIKey is OZGFSWJUYGOEFE-LBMCJUAKSA-N. The full InChI is InChI=1S/C26H40O7/c1-14(2)19-9-11-25(7,32-17(5)28)23-21-13-15(3)20(30-16(4)27)10-12-26(8,33-18(6)29)24(31-21)22(19)23/h14,19-24H,3,9-13H2,1-2,4-8H3/t19-,20+,21-,22-,23-,24-,25-,26-/m1/s1.
What are the key properties of [(1R,2R,3R,6R,7S,8R,11S,14R)-6,14-diacetyloxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate?
[(1R,2R,3R,6R,7S,8R,11S,14R)-6,14-diacetyloxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate has a molecular weight of 464.60 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,6R,7S,8R,11S,14R)-6,14-diacetyloxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate is sourced from PubChem (CID 44559757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).