[(2R,3R,4S,5R,6S)-6-[[(3S,3aS,6R,6aR,9aR,9bS)-3,6-dimethyl-9-methylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C29H40O12 — CID 162920190

About [(2R,3R,4S,5R,6S)-6-[[(3S,3aS,6R,6aR,9aR,9bS)-3,6-dimethyl-9-methylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-6-[[(3S,3aS,6R,6aR,9aR,9bS)-3,6-dimethyl-9-methylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 162920190) has the molecular formula C29H40O12 and a molecular weight of 580.63 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[[(3S,3aS,6R,6aR,9aR,9bS)-3,6-dimethyl-9-methylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-6-[[(3S,3aS,6R,6aR,9aR,9bS)-3,6-dimethyl-9-methylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 162920190
• Molecular Formula: C29H40O12
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.25
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-[[(3S,3aS,6R,6aR,9aR,9bS)-3,6-dimethyl-9-methylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• SMILES: C=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C29H40O12/c1-13-8-9-20-22(13)23-19(14(2)27(34)40-23)10-11-29(20,7)41-28-26(38-18(6)33)25(37-17(5)32)24(36-16(4)31)21(39-28)12-35-15(3)30/h14,19-26,28H,1,8-12H2,2-7H3/t14-,19-,20+,21+,22-,23-,24+,25-,26+,28-,29+/m0/s1
• InChIKey: SEKAUYDMIHSUSV-ACCZLFLBSA-N
• XLogP: 2.40
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-[[(3S,3aS,6R,6aR,9aR,9bS)-3,6-dimethyl-9-methylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-6-[[(3S,3aS,6R,6aR,9aR,9bS)-3,6-dimethyl-9-methylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 162920190) is [(2R,3R,4S,5R,6S)-6-[[(3S,3aS,6R,6aR,9aR,9bS)-3,6-dimethyl-9-methylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-[[(3S,3aS,6R,6aR,9aR,9bS)-3,6-dimethyl-9-methylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-6-[[(3S,3aS,6R,6aR,9aR,9bS)-3,6-dimethyl-9-methylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is C=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-6-[[(3S,3aS,6R,6aR,9aR,9bS)-3,6-dimethyl-9-methylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is SEKAUYDMIHSUSV-ACCZLFLBSA-N. The full InChI is InChI=1S/C29H40O12/c1-13-8-9-20-22(13)23-19(14(2)27(34)40-23)10-11-29(20,7)41-28-26(38-18(6)33)25(37-17(5)32)24(36-16(4)31)21(39-28)12-35-15(3)30/h14,19-26,28H,1,8-12H2,2-7H3/t14-,19-,20+,21+,22-,23-,24+,25-,26+,28-,29+/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-6-[[(3S,3aS,6R,6aR,9aR,9bS)-3,6-dimethyl-9-methylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-6-[[(3S,3aS,6R,6aR,9aR,9bS)-3,6-dimethyl-9-methylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 580.63 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-6-[[(3S,3aS,6R,6aR,9aR,9bS)-3,6-dimethyl-9-methylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 162920190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).