[(9R,10R)-6-(hydroxymethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C36H42O12 — CID 44591114

IUPAC[(9R,10R)-6-(hydroxymethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCc1cc(=O)oc2c3c(c(CO)cc12)OC(C)(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
InChIInChI=1S/C36H42O12/c1-17-14-20(38)43-23-19(17)15-18(16-37)22-21(23)24(44-28(41)35-12-10-33(8,26(39)47-35)31(35,4)5)25(30(2,3)46-22)45-29(42)36-13-11-34(9,27(40)48-36)32(36,6)7/h14-15,24-25,37H,10-13,16H2,1-9H3/t24-,25-,33-,34-,35-,36-/m1/s1
InChIKeyMXAXFZXRVALDIR-KKJWCNJUSA-N
MW666.72 g/mol
LogP4.50
Rot. Bonds5

About [(9R,10R)-6-(hydroxymethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(9R,10R)-6-(hydroxymethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 44591114) has the molecular formula C36H42O12 and a molecular weight of 666.72 g/mol. Its IUPAC name is [(9R,10R)-6-(hydroxymethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(9R,10R)-6-(hydroxymethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID44591114
Molecular FormulaC36H42O12
Molecular Weight666.72 g/mol
Exact Mass666.27
IUPAC Name[(9R,10R)-6-(hydroxymethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCc1cc(=O)oc2c3c(c(CO)cc12)OC(C)(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
InChIInChI=1S/C36H42O12/c1-17-14-20(38)43-23-19(17)15-18(16-37)22-21(23)24(44-28(41)35-12-10-33(8,26(39)47-35)31(35,4)5)25(30(2,3)46-22)45-29(42)36-13-11-34(9,27(40)48-36)32(36,6)7/h14-15,24-25,37H,10-13,16H2,1-9H3/t24-,25-,33-,34-,35-,36-/m1/s1
InChIKeyMXAXFZXRVALDIR-KKJWCNJUSA-N
XLogP4.50
TPSA164.87 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.72
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(9R,10R)-6-(hydroxymethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9R,10R)-6-(hydroxymethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(9R,10R)-6-(hydroxymethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 44591114) is [(9R,10R)-6-(hydroxymethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(9R,10R)-6-(hydroxymethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(9R,10R)-6-(hydroxymethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is Cc1cc(=O)oc2c3c(c(CO)cc12)OC(C)(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 [(9R,10R)-6-(hydroxymethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is MXAXFZXRVALDIR-KKJWCNJUSA-N. The full InChI is InChI=1S/C36H42O12/c1-17-14-20(38)43-23-19(17)15-18(16-37)22-21(23)24(44-28(41)35-12-10-33(8,26(39)47-35)31(35,4)5)25(30(2,3)46-22)45-29(42)36-13-11-34(9,27(40)48-36)32(36,6)7/h14-15,24-25,37H,10-13,16H2,1-9H3/t24-,25-,33-,34-,35-,36-/m1/s1.
What are the key properties of [(9R,10R)-6-(hydroxymethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(9R,10R)-6-(hydroxymethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 666.72 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,10R)-6-(hydroxymethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 44591114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).