(3S)-3-[(7R,8S)-5-acetyloxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic acid

C24H30O7 — CID 162890009

IUPAC(3S)-3-[(7R,8S)-5-acetyloxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic acid
SMILESCCC[C@@H](CC(=O)O)c1c2c(c(OC(C)=O)c3c1O[C@@H](C)[C@@H](C)C3=O)C=CC(C)(C)O2
InChIInChI=1S/C24H30O7/c1-7-8-15(11-17(26)27)18-22-16(9-10-24(5,6)31-22)21(30-14(4)25)19-20(28)12(2)13(3)29-23(18)19/h9-10,12-13,15H,7-8,11H2,1-6H3,(H,26,27)/t12-,13+,15+/m1/s1
InChIKeyZFZNPTWZVSMXSK-IPYPFGDCSA-N
MW430.50 g/mol
LogP4.75
Rot. Bonds6

About (3S)-3-[(7R,8S)-5-acetyloxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic acid

(3S)-3-[(7R,8S)-5-acetyloxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic acid (PubChem CID 162890009) has the molecular formula C24H30O7 and a molecular weight of 430.50 g/mol. Its IUPAC name is (3S)-3-[(7R,8S)-5-acetyloxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic acid.

Molecular Properties

Compound Name(3S)-3-[(7R,8S)-5-acetyloxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic acid
PubChem CID162890009
Molecular FormulaC24H30O7
Molecular Weight430.50 g/mol
Exact Mass430.20
IUPAC Name(3S)-3-[(7R,8S)-5-acetyloxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic acid
SMILESCCC[C@@H](CC(=O)O)c1c2c(c(OC(C)=O)c3c1O[C@@H](C)[C@@H](C)C3=O)C=CC(C)(C)O2
InChIInChI=1S/C24H30O7/c1-7-8-15(11-17(26)27)18-22-16(9-10-24(5,6)31-22)21(30-14(4)25)19-20(28)12(2)13(3)29-23(18)19/h9-10,12-13,15H,7-8,11H2,1-6H3,(H,26,27)/t12-,13+,15+/m1/s1
InChIKeyZFZNPTWZVSMXSK-IPYPFGDCSA-N
XLogP4.75
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(7R,8S)-5-acetyloxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic acid?
The IUPAC name of (3S)-3-[(7R,8S)-5-acetyloxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic acid (CID 162890009) is (3S)-3-[(7R,8S)-5-acetyloxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic acid.
What is the SMILES notation for (3S)-3-[(7R,8S)-5-acetyloxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic acid?
The canonical SMILES for (3S)-3-[(7R,8S)-5-acetyloxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic acid is CCC[C@@H](CC(=O)O)c1c2c(c(OC(C)=O)c3c1O[C@@H](C)[C@@H](C)C3=O)C=CC(C)(C)O2.
What is the InChIKey of (3S)-3-[(7R,8S)-5-acetyloxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic acid?
The InChIKey is ZFZNPTWZVSMXSK-IPYPFGDCSA-N. The full InChI is InChI=1S/C24H30O7/c1-7-8-15(11-17(26)27)18-22-16(9-10-24(5,6)31-22)21(30-14(4)25)19-20(28)12(2)13(3)29-23(18)19/h9-10,12-13,15H,7-8,11H2,1-6H3,(H,26,27)/t12-,13+,15+/m1/s1.
What are the key properties of (3S)-3-[(7R,8S)-5-acetyloxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic acid?
(3S)-3-[(7R,8S)-5-acetyloxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic acid has a molecular weight of 430.50 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(7R,8S)-5-acetyloxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic acid is sourced from PubChem (CID 162890009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).