[(1S,2R,3R,4S,5S,6S,7S,8S,9Z,14R)-5,6,14-triacetyloxy-6,10,14-trimethyl-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-9-en-4-yl] acetate

C28H40O10 — CID 162893804

About [(1S,2R,3R,4S,5S,6S,7S,8S,9Z,14R)-5,6,14-triacetyloxy-6,10,14-trimethyl-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-9-en-4-yl] acetate

[(1S,2R,3R,4S,5S,6S,7S,8S,9Z,14R)-5,6,14-triacetyloxy-6,10,14-trimethyl-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-9-en-4-yl] acetate (PubChem CID 162893804) has the molecular formula C28H40O10 and a molecular weight of 536.62 g/mol. Its IUPAC name is [(1S,2R,3R,4S,5S,6S,7S,8S,9Z,14R)-5,6,14-triacetyloxy-6,10,14-trimethyl-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-9-en-4-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2R,3R,4S,5S,6S,7S,8S,9Z,14R)-5,6,14-triacetyloxy-6,10,14-trimethyl-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-9-en-4-yl] acetate
• PubChem CID: 162893804
• Molecular Formula: C28H40O10
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.26
• IUPAC Name: [(1S,2R,3R,4S,5S,6S,7S,8S,9Z,14R)-5,6,14-triacetyloxy-6,10,14-trimethyl-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-9-en-4-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@H](C(C)C)[C@@H]2[C@@H]([C@@H]3/C=C(/C)C(=O)CC[C@@](C)(OC(C)=O)[C@H]2O3)[C@](C)(OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C28H40O10/c1-13(2)21-22-23(28(9,38-18(7)32)26(35-16(5)30)24(21)34-15(4)29)20-12-14(3)19(33)10-11-27(8,25(22)36-20)37-17(6)31/h12-13,20-26H,10-11H2,1-9H3/b14-12-/t20-,21+,22+,23+,24-,25-,26-,27+,28-/m0/s1
• InChIKey: KXYONYQLPLGNPH-MNEWQITLSA-N
• XLogP: 3.09
• TPSA: 131.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S,5S,6S,7S,8S,9Z,14R)-5,6,14-triacetyloxy-6,10,14-trimethyl-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-9-en-4-yl] acetate?

The IUPAC name of [(1S,2R,3R,4S,5S,6S,7S,8S,9Z,14R)-5,6,14-triacetyloxy-6,10,14-trimethyl-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-9-en-4-yl] acetate (CID 162893804) is [(1S,2R,3R,4S,5S,6S,7S,8S,9Z,14R)-5,6,14-triacetyloxy-6,10,14-trimethyl-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-9-en-4-yl] acetate.

What is the SMILES notation for [(1S,2R,3R,4S,5S,6S,7S,8S,9Z,14R)-5,6,14-triacetyloxy-6,10,14-trimethyl-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-9-en-4-yl] acetate?

The canonical SMILES for [(1S,2R,3R,4S,5S,6S,7S,8S,9Z,14R)-5,6,14-triacetyloxy-6,10,14-trimethyl-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-9-en-4-yl] acetate is CC(=O)O[C@H]1[C@H](C(C)C)[C@@H]2[C@@H]([C@@H]3/C=C(/C)C(=O)CC[C@@](C)(OC(C)=O)[C@H]2O3)[C@](C)(OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(1S,2R,3R,4S,5S,6S,7S,8S,9Z,14R)-5,6,14-triacetyloxy-6,10,14-trimethyl-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-9-en-4-yl] acetate?

The InChIKey is KXYONYQLPLGNPH-MNEWQITLSA-N. The full InChI is InChI=1S/C28H40O10/c1-13(2)21-22-23(28(9,38-18(7)32)26(35-16(5)30)24(21)34-15(4)29)20-12-14(3)19(33)10-11-27(8,25(22)36-20)37-17(6)31/h12-13,20-26H,10-11H2,1-9H3/b14-12-/t20-,21+,22+,23+,24-,25-,26-,27+,28-/m0/s1.

What are the key properties of [(1S,2R,3R,4S,5S,6S,7S,8S,9Z,14R)-5,6,14-triacetyloxy-6,10,14-trimethyl-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-9-en-4-yl] acetate?

[(1S,2R,3R,4S,5S,6S,7S,8S,9Z,14R)-5,6,14-triacetyloxy-6,10,14-trimethyl-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-9-en-4-yl] acetate has a molecular weight of 536.62 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,4S,5S,6S,7S,8S,9Z,14R)-5,6,14-triacetyloxy-6,10,14-trimethyl-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-9-en-4-yl] acetate is sourced from PubChem (CID 162893804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).