[(1S,2R,4R,6S)-1,6-dimethyl-4-[(1S)-1-[(1S,2R,7R,9S,11R)-2-methyl-3-oxo-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-15-yl]ethyl]-3,7-dioxabicyclo[4.1.0]heptan-2-yl] acetate

C30H36O6 — CID 102006518

About [(1S,2R,4R,6S)-1,6-dimethyl-4-[(1S)-1-[(1S,2R,7R,9S,11R)-2-methyl-3-oxo-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-15-yl]ethyl]-3,7-dioxabicyclo[4.1.0]heptan-2-yl] acetate

[(1S,2R,4R,6S)-1,6-dimethyl-4-[(1S)-1-[(1S,2R,7R,9S,11R)-2-methyl-3-oxo-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-15-yl]ethyl]-3,7-dioxabicyclo[4.1.0]heptan-2-yl] acetate (PubChem CID 102006518) has the molecular formula C30H36O6 and a molecular weight of 492.61 g/mol. Its IUPAC name is [(1S,2R,4R,6S)-1,6-dimethyl-4-[(1S)-1-[(1S,2R,7R,9S,11R)-2-methyl-3-oxo-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-15-yl]ethyl]-3,7-dioxabicyclo[4.1.0]heptan-2-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2R,4R,6S)-1,6-dimethyl-4-[(1S)-1-[(1S,2R,7R,9S,11R)-2-methyl-3-oxo-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-15-yl]ethyl]-3,7-dioxabicyclo[4.1.0]heptan-2-yl] acetate
• PubChem CID: 102006518
• Molecular Formula: C30H36O6
• Molecular Weight: 492.61 g/mol
• Exact Mass: 492.25
• IUPAC Name: [(1S,2R,4R,6S)-1,6-dimethyl-4-[(1S)-1-[(1S,2R,7R,9S,11R)-2-methyl-3-oxo-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-15-yl]ethyl]-3,7-dioxabicyclo[4.1.0]heptan-2-yl] acetate
• SMILES: CC(=O)O[C@H]1O[C@@H]([C@@H](C)c2ccc3c(c2)CC[C@H]2[C@H]3C[C@@H]3O[C@@]34CC=CC(=O)[C@]24C)C[C@]2(C)O[C@]12C
• InChI: InChI=1S/C30H36O6/c1-16(23-15-27(3)29(5,36-27)26(34-23)33-17(2)31)18-8-10-20-19(13-18)9-11-22-21(20)14-25-30(35-25)12-6-7-24(32)28(22,30)4/h6-8,10,13,16,21-23,25-26H,9,11-12,14-15H2,1-5H3/t16-,21-,22-,23+,25-,26-,27-,28-,29+,30-/m0/s1
• InChIKey: NDZRSSCYICMFQJ-VITJGIPSSA-N
• XLogP: 4.74
• TPSA: 77.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.61
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R,6S)-1,6-dimethyl-4-[(1S)-1-[(1S,2R,7R,9S,11R)-2-methyl-3-oxo-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-15-yl]ethyl]-3,7-dioxabicyclo[4.1.0]heptan-2-yl] acetate?

The IUPAC name of [(1S,2R,4R,6S)-1,6-dimethyl-4-[(1S)-1-[(1S,2R,7R,9S,11R)-2-methyl-3-oxo-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-15-yl]ethyl]-3,7-dioxabicyclo[4.1.0]heptan-2-yl] acetate (CID 102006518) is [(1S,2R,4R,6S)-1,6-dimethyl-4-[(1S)-1-[(1S,2R,7R,9S,11R)-2-methyl-3-oxo-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-15-yl]ethyl]-3,7-dioxabicyclo[4.1.0]heptan-2-yl] acetate.

What is the SMILES notation for [(1S,2R,4R,6S)-1,6-dimethyl-4-[(1S)-1-[(1S,2R,7R,9S,11R)-2-methyl-3-oxo-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-15-yl]ethyl]-3,7-dioxabicyclo[4.1.0]heptan-2-yl] acetate?

The canonical SMILES for [(1S,2R,4R,6S)-1,6-dimethyl-4-[(1S)-1-[(1S,2R,7R,9S,11R)-2-methyl-3-oxo-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-15-yl]ethyl]-3,7-dioxabicyclo[4.1.0]heptan-2-yl] acetate is CC(=O)O[C@H]1O[C@@H]([C@@H](C)c2ccc3c(c2)CC[C@H]2[C@H]3C[C@@H]3O[C@@]34CC=CC(=O)[C@]24C)C[C@]2(C)O[C@]12C.

What is the InChIKey of [(1S,2R,4R,6S)-1,6-dimethyl-4-[(1S)-1-[(1S,2R,7R,9S,11R)-2-methyl-3-oxo-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-15-yl]ethyl]-3,7-dioxabicyclo[4.1.0]heptan-2-yl] acetate?

The InChIKey is NDZRSSCYICMFQJ-VITJGIPSSA-N. The full InChI is InChI=1S/C30H36O6/c1-16(23-15-27(3)29(5,36-27)26(34-23)33-17(2)31)18-8-10-20-19(13-18)9-11-22-21(20)14-25-30(35-25)12-6-7-24(32)28(22,30)4/h6-8,10,13,16,21-23,25-26H,9,11-12,14-15H2,1-5H3/t16-,21-,22-,23+,25-,26-,27-,28-,29+,30-/m0/s1.

What are the key properties of [(1S,2R,4R,6S)-1,6-dimethyl-4-[(1S)-1-[(1S,2R,7R,9S,11R)-2-methyl-3-oxo-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-15-yl]ethyl]-3,7-dioxabicyclo[4.1.0]heptan-2-yl] acetate?

[(1S,2R,4R,6S)-1,6-dimethyl-4-[(1S)-1-[(1S,2R,7R,9S,11R)-2-methyl-3-oxo-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-15-yl]ethyl]-3,7-dioxabicyclo[4.1.0]heptan-2-yl] acetate has a molecular weight of 492.61 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4R,6S)-1,6-dimethyl-4-[(1S)-1-[(1S,2R,7R,9S,11R)-2-methyl-3-oxo-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-15-yl]ethyl]-3,7-dioxabicyclo[4.1.0]heptan-2-yl] acetate is sourced from PubChem (CID 102006518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).