[(1S,6S,7R,7aS)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate

C29H36O11 — CID 42638124

IUPAC[(1S,6S,7R,7aS)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate
SMILESCC(=O)O[C@H]1C=C2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)c1ccccc1O
InChIInChI=1S/C29H36O11/c1-16(2)10-24(32)36-13-19-14-37-28(40-25(33)11-17(3)4)26-21(19)12-23(39-18(5)30)29(26,35)15-38-27(34)20-8-6-7-9-22(20)31/h6-9,12,14,16-17,23,26,28,31,35H,10-11,13,15H2,1-5H3/t23-,26+,28-,29+/m0/s1
InChIKeyIUCHWPNAQOIPNG-IPGTZRFSSA-N
MW560.60 g/mol
LogP3.19
Rot. Bonds11

About [(1S,6S,7R,7aS)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate

[(1S,6S,7R,7aS)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate (PubChem CID 42638124) has the molecular formula C29H36O11 and a molecular weight of 560.60 g/mol. Its IUPAC name is [(1S,6S,7R,7aS)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate.

Molecular Properties

Compound Name[(1S,6S,7R,7aS)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate
PubChem CID42638124
Molecular FormulaC29H36O11
Molecular Weight560.60 g/mol
Exact Mass560.23
IUPAC Name[(1S,6S,7R,7aS)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate
SMILESCC(=O)O[C@H]1C=C2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)c1ccccc1O
InChIInChI=1S/C29H36O11/c1-16(2)10-24(32)36-13-19-14-37-28(40-25(33)11-17(3)4)26-21(19)12-23(39-18(5)30)29(26,35)15-38-27(34)20-8-6-7-9-22(20)31/h6-9,12,14,16-17,23,26,28,31,35H,10-11,13,15H2,1-5H3/t23-,26+,28-,29+/m0/s1
InChIKeyIUCHWPNAQOIPNG-IPGTZRFSSA-N
XLogP3.19
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7R,7aS)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate?
The IUPAC name of [(1S,6S,7R,7aS)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate (CID 42638124) is [(1S,6S,7R,7aS)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate.
What is the SMILES notation for [(1S,6S,7R,7aS)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate?
The canonical SMILES for [(1S,6S,7R,7aS)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate is CC(=O)O[C@H]1C=C2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)c1ccccc1O.
What is the InChIKey of [(1S,6S,7R,7aS)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate?
The InChIKey is IUCHWPNAQOIPNG-IPGTZRFSSA-N. The full InChI is InChI=1S/C29H36O11/c1-16(2)10-24(32)36-13-19-14-37-28(40-25(33)11-17(3)4)26-21(19)12-23(39-18(5)30)29(26,35)15-38-27(34)20-8-6-7-9-22(20)31/h6-9,12,14,16-17,23,26,28,31,35H,10-11,13,15H2,1-5H3/t23-,26+,28-,29+/m0/s1.
What are the key properties of [(1S,6S,7R,7aS)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate?
[(1S,6S,7R,7aS)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate has a molecular weight of 560.60 g/mol, XLogP of 3.19, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7R,7aS)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate is sourced from PubChem (CID 42638124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).