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

C37H56O6 — CID 162820179

IUPACmethyl 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
SMILESC=C(C)C1CC(CC2(CC=C(C)C)C(=O)C(C(CCCCCC)CC(=O)OC)=C3O[C@H](C)[C@@H](C)C(=O)C3=C2OC)C1(C)C
InChIInChI=1S/C37H56O6/c1-12-13-14-15-16-26(19-29(38)41-10)30-33-31(32(39)24(6)25(7)43-33)35(42-11)37(34(30)40,18-17-22(2)3)21-27-20-28(23(4)5)36(27,8)9/h17,24-28H,4,12-16,18-21H2,1-3,5-11H3/t24-,25-,26?,27?,28?,37?/m1/s1
InChIKeyCHSVUHPQJDFPKU-KTZXMZFHSA-N
MW596.85 g/mol
LogP8.47
Rot. Bonds14

About 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

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 (PubChem CID 162820179) has the molecular formula C37H56O6 and a molecular weight of 596.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID162820179
Molecular FormulaC37H56O6
Molecular Weight596.85 g/mol
Exact Mass596.41
IUPAC Namemethyl 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
SMILESC=C(C)C1CC(CC2(CC=C(C)C)C(=O)C(C(CCCCCC)CC(=O)OC)=C3O[C@H](C)[C@@H](C)C(=O)C3=C2OC)C1(C)C
InChIInChI=1S/C37H56O6/c1-12-13-14-15-16-26(19-29(38)41-10)30-33-31(32(39)24(6)25(7)43-33)35(42-11)37(34(30)40,18-17-22(2)3)21-27-20-28(23(4)5)36(27,8)9/h17,24-28H,4,12-16,18-21H2,1-3,5-11H3/t24-,25-,26?,27?,28?,37?/m1/s1
InChIKeyCHSVUHPQJDFPKU-KTZXMZFHSA-N
XLogP8.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.85
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C1CC(CC2(CC=C(C)C)C(=O)C(C(CCCCCC)CC(=O)OC)=C3O[C@H](C)[C@@H](C)C(=O)C3=C2OC)C1(C)C.
What is the InChIKey of 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?
The InChIKey is CHSVUHPQJDFPKU-KTZXMZFHSA-N. The full InChI is InChI=1S/C37H56O6/c1-12-13-14-15-16-26(19-29(38)41-10)30-33-31(32(39)24(6)25(7)43-33)35(42-11)37(34(30)40,18-17-22(2)3)21-27-20-28(23(4)5)36(27,8)9/h17,24-28H,4,12-16,18-21H2,1-3,5-11H3/t24-,25-,26?,27?,28?,37?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 596.85 g/mol, XLogP of 8.47, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162820179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).