3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]hexanoic acid

C32H48O6 — CID 54708912

IUPAC3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]hexanoic acid
SMILESCCCC(CC(=O)O)C1=C2OC(=O)C(C(=O)CC(C)C)=C(O)C2(CC=C(C)C)CC(CC=C(C)C)C1(C)C
InChIInChI=1S/C32H48O6/c1-10-11-22(17-25(34)35)27-29-32(15-14-20(4)5,18-23(31(27,8)9)13-12-19(2)3)28(36)26(30(37)38-29)24(33)16-21(6)7/h12,14,21-23,36H,10-11,13,15-18H2,1-9H3,(H,34,35)
InChIKeyMEQHOADCAUKYIE-UHFFFAOYSA-N
MW528.73 g/mol
LogP7.86
Rot. Bonds12

About 3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]hexanoic acid

3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]hexanoic acid (PubChem CID 54708912) has the molecular formula C32H48O6 and a molecular weight of 528.73 g/mol. Its IUPAC name is 3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]hexanoic acid.

Molecular Properties

Compound Name3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]hexanoic acid
PubChem CID54708912
Molecular FormulaC32H48O6
Molecular Weight528.73 g/mol
Exact Mass528.35
IUPAC Name3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]hexanoic acid
SMILESCCCC(CC(=O)O)C1=C2OC(=O)C(C(=O)CC(C)C)=C(O)C2(CC=C(C)C)CC(CC=C(C)C)C1(C)C
InChIInChI=1S/C32H48O6/c1-10-11-22(17-25(34)35)27-29-32(15-14-20(4)5,18-23(31(27,8)9)13-12-19(2)3)28(36)26(30(37)38-29)24(33)16-21(6)7/h12,14,21-23,36H,10-11,13,15-18H2,1-9H3,(H,34,35)
InChIKeyMEQHOADCAUKYIE-UHFFFAOYSA-N
XLogP7.86
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]hexanoic acid?
The IUPAC name of 3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]hexanoic acid (CID 54708912) is 3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]hexanoic acid.
What is the SMILES notation for 3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]hexanoic acid?
The canonical SMILES for 3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]hexanoic acid is CCCC(CC(=O)O)C1=C2OC(=O)C(C(=O)CC(C)C)=C(O)C2(CC=C(C)C)CC(CC=C(C)C)C1(C)C.
What is the InChIKey of 3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]hexanoic acid?
The InChIKey is MEQHOADCAUKYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O6/c1-10-11-22(17-25(34)35)27-29-32(15-14-20(4)5,18-23(31(27,8)9)13-12-19(2)3)28(36)26(30(37)38-29)24(33)16-21(6)7/h12,14,21-23,36H,10-11,13,15-18H2,1-9H3,(H,34,35).
What are the key properties of 3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]hexanoic acid?
3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]hexanoic acid has a molecular weight of 528.73 g/mol, XLogP of 7.86, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]hexanoic acid is sourced from PubChem (CID 54708912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).