[(8R,9S,10S)-4,8-dimethyl-2-oxo-10-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydro-8H-thiopyrano[2,3-h]chromen-9-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C34H38O10S — CID 52947247

About [(8R,9S,10S)-4,8-dimethyl-2-oxo-10-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydro-8H-thiopyrano[2,3-h]chromen-9-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(8R,9S,10S)-4,8-dimethyl-2-oxo-10-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydro-8H-thiopyrano[2,3-h]chromen-9-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 52947247) has the molecular formula C34H38O10S and a molecular weight of 638.74 g/mol. Its IUPAC name is [(8R,9S,10S)-4,8-dimethyl-2-oxo-10-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydro-8H-thiopyrano[2,3-h]chromen-9-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

• Compound Name: [(8R,9S,10S)-4,8-dimethyl-2-oxo-10-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydro-8H-thiopyrano[2,3-h]chromen-9-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• PubChem CID: 52947247
• Molecular Formula: C34H38O10S
• Molecular Weight: 638.74 g/mol
• Exact Mass: 638.22
• IUPAC Name: [(8R,9S,10S)-4,8-dimethyl-2-oxo-10-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydro-8H-thiopyrano[2,3-h]chromen-9-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• SMILES: Cc1cc(=O)oc2c3c(ccc12)S[C@H](C)[C@@H](OC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C)[C@H]3OC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C
• InChI: InChI=1S/C34H38O10S/c1-16-15-20(35)40-23-18(16)9-10-19-21(23)24(42-28(39)34-14-12-32(8,26(37)44-34)30(34,5)6)22(17(2)45-19)41-27(38)33-13-11-31(7,25(36)43-33)29(33,3)4/h9-10,15,17,22,24H,11-14H2,1-8H3/t17-,22-,24+,31-,32-,33+,34+/m1/s1
• InChIKey: SJQCMPJECBSIGF-USPRZXHJSA-N
• XLogP: 5.34
• TPSA: 135.41 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.74
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10S)-4,8-dimethyl-2-oxo-10-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydro-8H-thiopyrano[2,3-h]chromen-9-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The IUPAC name of [(8R,9S,10S)-4,8-dimethyl-2-oxo-10-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydro-8H-thiopyrano[2,3-h]chromen-9-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 52947247) is [(8R,9S,10S)-4,8-dimethyl-2-oxo-10-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydro-8H-thiopyrano[2,3-h]chromen-9-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

What is the SMILES notation for [(8R,9S,10S)-4,8-dimethyl-2-oxo-10-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydro-8H-thiopyrano[2,3-h]chromen-9-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The canonical SMILES for [(8R,9S,10S)-4,8-dimethyl-2-oxo-10-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydro-8H-thiopyrano[2,3-h]chromen-9-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is Cc1cc(=O)oc2c3c(ccc12)S[C@H](C)[C@@H](OC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C)[C@H]3OC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C.

What is the InChIKey of [(8R,9S,10S)-4,8-dimethyl-2-oxo-10-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydro-8H-thiopyrano[2,3-h]chromen-9-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The InChIKey is SJQCMPJECBSIGF-USPRZXHJSA-N. The full InChI is InChI=1S/C34H38O10S/c1-16-15-20(35)40-23-18(16)9-10-19-21(23)24(42-28(39)34-14-12-32(8,26(37)44-34)30(34,5)6)22(17(2)45-19)41-27(38)33-13-11-31(7,25(36)43-33)29(33,3)4/h9-10,15,17,22,24H,11-14H2,1-8H3/t17-,22-,24+,31-,32-,33+,34+/m1/s1.

What are the key properties of [(8R,9S,10S)-4,8-dimethyl-2-oxo-10-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydro-8H-thiopyrano[2,3-h]chromen-9-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

[(8R,9S,10S)-4,8-dimethyl-2-oxo-10-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydro-8H-thiopyrano[2,3-h]chromen-9-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 638.74 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,10S)-4,8-dimethyl-2-oxo-10-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydro-8H-thiopyrano[2,3-h]chromen-9-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 52947247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).