3-[(2S,3S,4aS)-2,5,5,9-tetramethyl-3-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-7-yl]benzoic acid

C29H30O4 — CID 110162679

IUPAC3-[(2S,3S,4aS)-2,5,5,9-tetramethyl-3-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-7-yl]benzoic acid
SMILESCc1cc(-c2cccc(C(=O)O)c2)c2c(c1)C1O[C@@H](C)[C@H](c3ccccc3)C[C@@H]1C(C)(C)O2
InChIInChI=1S/C29H30O4/c1-17-13-23(20-11-8-12-21(15-20)28(30)31)26-24(14-17)27-25(29(3,4)33-26)16-22(18(2)32-27)19-9-6-5-7-10-19/h5-15,18,22,25,27H,16H2,1-4H3,(H,30,31)/t18-,22+,25-,27?/m0/s1
InChIKeyGOCXXSHFDWSJOV-QYBHEVDVSA-N
MW442.56 g/mol
LogP6.78
Rot. Bonds3

About 3-[(2S,3S,4aS)-2,5,5,9-tetramethyl-3-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-7-yl]benzoic acid

3-[(2S,3S,4aS)-2,5,5,9-tetramethyl-3-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-7-yl]benzoic acid (PubChem CID 110162679) has the molecular formula C29H30O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-[(2S,3S,4aS)-2,5,5,9-tetramethyl-3-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-7-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2S,3S,4aS)-2,5,5,9-tetramethyl-3-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-7-yl]benzoic acid
PubChem CID110162679
Molecular FormulaC29H30O4
Molecular Weight442.56 g/mol
Exact Mass442.21
IUPAC Name3-[(2S,3S,4aS)-2,5,5,9-tetramethyl-3-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-7-yl]benzoic acid
SMILESCc1cc(-c2cccc(C(=O)O)c2)c2c(c1)C1O[C@@H](C)[C@H](c3ccccc3)C[C@@H]1C(C)(C)O2
InChIInChI=1S/C29H30O4/c1-17-13-23(20-11-8-12-21(15-20)28(30)31)26-24(14-17)27-25(29(3,4)33-26)16-22(18(2)32-27)19-9-6-5-7-10-19/h5-15,18,22,25,27H,16H2,1-4H3,(H,30,31)/t18-,22+,25-,27?/m0/s1
InChIKeyGOCXXSHFDWSJOV-QYBHEVDVSA-N
XLogP6.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,4aS)-2,5,5,9-tetramethyl-3-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-7-yl]benzoic acid?
The IUPAC name of 3-[(2S,3S,4aS)-2,5,5,9-tetramethyl-3-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-7-yl]benzoic acid (CID 110162679) is 3-[(2S,3S,4aS)-2,5,5,9-tetramethyl-3-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-7-yl]benzoic acid.
What is the SMILES notation for 3-[(2S,3S,4aS)-2,5,5,9-tetramethyl-3-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-7-yl]benzoic acid?
The canonical SMILES for 3-[(2S,3S,4aS)-2,5,5,9-tetramethyl-3-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-7-yl]benzoic acid is Cc1cc(-c2cccc(C(=O)O)c2)c2c(c1)C1O[C@@H](C)[C@H](c3ccccc3)C[C@@H]1C(C)(C)O2.
What is the InChIKey of 3-[(2S,3S,4aS)-2,5,5,9-tetramethyl-3-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-7-yl]benzoic acid?
The InChIKey is GOCXXSHFDWSJOV-QYBHEVDVSA-N. The full InChI is InChI=1S/C29H30O4/c1-17-13-23(20-11-8-12-21(15-20)28(30)31)26-24(14-17)27-25(29(3,4)33-26)16-22(18(2)32-27)19-9-6-5-7-10-19/h5-15,18,22,25,27H,16H2,1-4H3,(H,30,31)/t18-,22+,25-,27?/m0/s1.
What are the key properties of 3-[(2S,3S,4aS)-2,5,5,9-tetramethyl-3-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-7-yl]benzoic acid?
3-[(2S,3S,4aS)-2,5,5,9-tetramethyl-3-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-7-yl]benzoic acid has a molecular weight of 442.56 g/mol, XLogP of 6.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,4aS)-2,5,5,9-tetramethyl-3-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-7-yl]benzoic acid is sourced from PubChem (CID 110162679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).