Mahureone D

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=C2C(CC(C1(C)C)CC=C(C)C)(C(=C(C(=O)O2)C(=O)CC(C)C)O)CC=C(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
MW528.70 g/mol
LogP8.10
Rot. Bonds12

About Mahureone D

Mahureone D (PubChem CID 54708912) has the molecular formula C32H48O6 and a molecular weight of 528.70 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 NameMahureone D
PubChem CID54708912
Molecular FormulaC32H48O6
Molecular Weight528.70 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=C2C(CC(C1(C)C)CC=C(C)C)(C(=C(C(=O)O2)C(=O)CC(C)C)O)CC=C(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
XLogP8.10
TPSA101.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity1060

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 Mahureone D?
The IUPAC name of Mahureone D (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 Mahureone D?
The canonical SMILES for Mahureone D is CCCC(CC(=O)O)C1=C2C(CC(C1(C)C)CC=C(C)C)(C(=C(C(=O)O2)C(=O)CC(C)C)O)CC=C(C)C.
What is the InChIKey of Mahureone D?
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 Mahureone D?
Mahureone D has a molecular weight of 528.70 g/mol, XLogP of 8.10, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Mahureone D is sourced from PubChem (CID 54708912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).