(3R)-3-[(2R,3S,8R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid

C32H46O6 — CID 154496765

IUPAC(3R)-3-[(2R,3S,8R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid
SMILESC=C(C)[C@H](CC=C(C)C)C[C@@]1(CC=C(C)C)C(=O)C([C@H](CCC)CC(=O)O)=C(O)C2=C1O[C@H](C)[C@H](C)C2=O
InChIInChI=1S/C32H46O6/c1-10-11-23(16-25(33)34)26-29(36)27-28(35)21(8)22(9)38-31(27)32(30(26)37,15-14-19(4)5)17-24(20(6)7)13-12-18(2)3/h12,14,21-24,36H,6,10-11,13,15-17H2,1-5,7-9H3,(H,33,34)/t21-,22+,23+,24+,32-/m0/s1
InChIKeyBGZGGCFNSXHMDD-CAQDASKBSA-N
MW526.71 g/mol
LogP7.43
Rot. Bonds12

About (3R)-3-[(2R,3S,8R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid

(3R)-3-[(2R,3S,8R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid (PubChem CID 154496765) has the molecular formula C32H46O6 and a molecular weight of 526.71 g/mol. Its IUPAC name is (3R)-3-[(2R,3S,8R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid.

Molecular Properties

Compound Name(3R)-3-[(2R,3S,8R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid
PubChem CID154496765
Molecular FormulaC32H46O6
Molecular Weight526.71 g/mol
Exact Mass526.33
IUPAC Name(3R)-3-[(2R,3S,8R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid
SMILESC=C(C)[C@H](CC=C(C)C)C[C@@]1(CC=C(C)C)C(=O)C([C@H](CCC)CC(=O)O)=C(O)C2=C1O[C@H](C)[C@H](C)C2=O
InChIInChI=1S/C32H46O6/c1-10-11-23(16-25(33)34)26-29(36)27-28(35)21(8)22(9)38-31(27)32(30(26)37,15-14-19(4)5)17-24(20(6)7)13-12-18(2)3/h12,14,21-24,36H,6,10-11,13,15-17H2,1-5,7-9H3,(H,33,34)/t21-,22+,23+,24+,32-/m0/s1
InChIKeyBGZGGCFNSXHMDD-CAQDASKBSA-N
XLogP7.43
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-3-[(2R,3S,8R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid with MolForge

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Related Compounds

3-[(2R,3R)-5-hydroxy-2,3-dimethyl-6,6-bis(3-methylbut-2-enyl)-4,7-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid
CID 16077643
Aspidinin
CID 633694
3-[(2R,3R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid
CID 11135173
3-[6-[(2,2-Dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid
CID 71436710
3-[7-Hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-6-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid
CID 71436711
(1S,4aS,5R,8aS)-5-[(E)-3-[(2R)-6-acetyl-5-hydroxy-8,8-dimethyl-7-oxo-3,4-dihydro-2H-chromen-2-yl]but-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 168283537
3-[(2R,3R)-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-6-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid
CID 171351664
3-[(2R,3R)-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-6-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid
CID 171358155
3-[8-[(2,2-Dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl]-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]octanoic acid
CID 13915585
(5S,8R)-8-ethyl-5-(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)-6-(hydroxymethyl)-2,3,8-trimethyl-5,6-dihydrochromene-4,7-dione
CID 162818707
methyl 3-[(2R,3R)-6-[(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl]-5-methoxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,7-dioxo-2,3-dihydrochromen-8-yl]nonanoate
CID 162820179
methyl 3-[(2R,3R)-5-methoxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-6-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-4,7-dioxo-2,3-dihydrochromen-8-yl]hexanoate
CID 162820192

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2R,3S,8R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid?
The IUPAC name of (3R)-3-[(2R,3S,8R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid (CID 154496765) is (3R)-3-[(2R,3S,8R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid.
What is the SMILES notation for (3R)-3-[(2R,3S,8R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid?
The canonical SMILES for (3R)-3-[(2R,3S,8R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid is C=C(C)[C@H](CC=C(C)C)C[C@@]1(CC=C(C)C)C(=O)C([C@H](CCC)CC(=O)O)=C(O)C2=C1O[C@H](C)[C@H](C)C2=O.
What is the InChIKey of (3R)-3-[(2R,3S,8R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid?
The InChIKey is BGZGGCFNSXHMDD-CAQDASKBSA-N. The full InChI is InChI=1S/C32H46O6/c1-10-11-23(16-25(33)34)26-29(36)27-28(35)21(8)22(9)38-31(27)32(30(26)37,15-14-19(4)5)17-24(20(6)7)13-12-18(2)3/h12,14,21-24,36H,6,10-11,13,15-17H2,1-5,7-9H3,(H,33,34)/t21-,22+,23+,24+,32-/m0/s1.
What are the key properties of (3R)-3-[(2R,3S,8R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid?
(3R)-3-[(2R,3S,8R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid has a molecular weight of 526.71 g/mol, XLogP of 7.43, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2R,3S,8R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid is sourced from PubChem (CID 154496765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).