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]hexanoate

C34H50O6 — CID 162820211

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]hexanoate
SMILESC=C(C)C1CC(CC2(CC=C(C)C)C(=O)C(C(CCC)CC(=O)OC)=C3O[C@H](C)[C@@H](C)C(=O)C3=C2OC)C1(C)C
InChIInChI=1S/C34H50O6/c1-12-13-23(16-26(35)38-10)27-30-28(29(36)21(6)22(7)40-30)32(39-11)34(31(27)37,15-14-19(2)3)18-24-17-25(20(4)5)33(24,8)9/h14,21-25H,4,12-13,15-18H2,1-3,5-11H3/t21-,22-,23?,24?,25?,34?/m1/s1
InChIKeyVBLVXMWELLTNAI-XSXDNLPQSA-N
MW554.77 g/mol
LogP7.30
Rot. Bonds11

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]hexanoate

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]hexanoate (PubChem CID 162820211) has the molecular formula C34H50O6 and a molecular weight of 554.77 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]hexanoate.

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]hexanoate
PubChem CID162820211
Molecular FormulaC34H50O6
Molecular Weight554.77 g/mol
Exact Mass554.36
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]hexanoate
SMILESC=C(C)C1CC(CC2(CC=C(C)C)C(=O)C(C(CCC)CC(=O)OC)=C3O[C@H](C)[C@@H](C)C(=O)C3=C2OC)C1(C)C
InChIInChI=1S/C34H50O6/c1-12-13-23(16-26(35)38-10)27-30-28(29(36)21(6)22(7)40-30)32(39-11)34(31(27)37,15-14-19(2)3)18-24-17-25(20(4)5)33(24,8)9/h14,21-25H,4,12-13,15-18H2,1-3,5-11H3/t21-,22-,23?,24?,25?,34?/m1/s1
InChIKeyVBLVXMWELLTNAI-XSXDNLPQSA-N
XLogP7.30
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.77
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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]hexanoate 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]hexanoate?
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]hexanoate (CID 162820211) 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]hexanoate.
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]hexanoate?
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]hexanoate is C=C(C)C1CC(CC2(CC=C(C)C)C(=O)C(C(CCC)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]hexanoate?
The InChIKey is VBLVXMWELLTNAI-XSXDNLPQSA-N. The full InChI is InChI=1S/C34H50O6/c1-12-13-23(16-26(35)38-10)27-30-28(29(36)21(6)22(7)40-30)32(39-11)34(31(27)37,15-14-19(2)3)18-24-17-25(20(4)5)33(24,8)9/h14,21-25H,4,12-13,15-18H2,1-3,5-11H3/t21-,22-,23?,24?,25?,34?/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]hexanoate?
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]hexanoate has a molecular weight of 554.77 g/mol, XLogP of 7.30, 11 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]hexanoate is sourced from PubChem (CID 162820211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).