4-O-[1-(1-hydroxypropan-2-yloxy)propan-2-yl] 1-O-[(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;methane

C40H72O7 — CID 159379343

IUPAC4-O-[1-(1-hydroxypropan-2-yloxy)propan-2-yl] 1-O-[(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;methane
SMILESC.C.Cc1c(OC(=O)CCC(=O)OC(C)COC(C)CO)cc2c(c1C)O[C@](C)(CCCC(C)CCCC(C)CCCC(C)C)CC2
InChIInChI=1S/C38H64O7.2CH4/c1-26(2)13-10-14-27(3)15-11-16-28(4)17-12-21-38(9)22-20-33-23-34(31(7)32(8)37(33)45-38)44-36(41)19-18-35(40)43-30(6)25-42-29(5)24-39;;/h23,26-30,39H,10-22,24-25H2,1-9H3;2*1H4/t27?,28?,29?,30?,38-;;/m1../s1
InChIKeyLKSAPRRSYIGIIG-POLZBVAGSA-N
MW665.01 g/mol
LogP10.11
Rot. Bonds21

About 4-O-[1-(1-hydroxypropan-2-yloxy)propan-2-yl] 1-O-[(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;methane

4-O-[1-(1-hydroxypropan-2-yloxy)propan-2-yl] 1-O-[(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;methane (PubChem CID 159379343) has the molecular formula C40H72O7 and a molecular weight of 665.01 g/mol. Its IUPAC name is 4-O-[1-(1-hydroxypropan-2-yloxy)propan-2-yl] 1-O-[(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;methane.

Molecular Properties

Compound Name4-O-[1-(1-hydroxypropan-2-yloxy)propan-2-yl] 1-O-[(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;methane
PubChem CID159379343
Molecular FormulaC40H72O7
Molecular Weight665.01 g/mol
Exact Mass664.53
IUPAC Name4-O-[1-(1-hydroxypropan-2-yloxy)propan-2-yl] 1-O-[(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;methane
SMILESC.C.Cc1c(OC(=O)CCC(=O)OC(C)COC(C)CO)cc2c(c1C)O[C@](C)(CCCC(C)CCCC(C)CCCC(C)C)CC2
InChIInChI=1S/C38H64O7.2CH4/c1-26(2)13-10-14-27(3)15-11-16-28(4)17-12-21-38(9)22-20-33-23-34(31(7)32(8)37(33)45-38)44-36(41)19-18-35(40)43-30(6)25-42-29(5)24-39;;/h23,26-30,39H,10-22,24-25H2,1-9H3;2*1H4/t27?,28?,29?,30?,38-;;/m1../s1
InChIKeyLKSAPRRSYIGIIG-POLZBVAGSA-N
XLogP10.11
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.01
LogP ≤ 510.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-O-[1-(1-hydroxypropan-2-yloxy)propan-2-yl] 1-O-[(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;methane with MolForge

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Related Compounds

[2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate
CID 11605771
N,N-dimethyl-2-[[2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]acetamide
CID 10128316
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanoate
CID 91392163
(2R)-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
CID 53393643
1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-O-(2,4,6-triiodophenyl) butanedioate
CID 71715415
[2,7,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate
CID 10006637
phosphoric acid;(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 174558710
1-O-(2-methoxyethyl) 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate
CID 131976891
[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dodecanoate
CID 163104889
[(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 7059472
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-[2-hydroxyethyl-[3-[2-hydroxyethyl-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]propyl]amino]-4-oxobutanoate
CID 102372750
1-O-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate
CID 16727531

Frequently Asked Questions

What is the IUPAC name of 4-O-[1-(1-hydroxypropan-2-yloxy)propan-2-yl] 1-O-[(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;methane?
The IUPAC name of 4-O-[1-(1-hydroxypropan-2-yloxy)propan-2-yl] 1-O-[(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;methane (CID 159379343) is 4-O-[1-(1-hydroxypropan-2-yloxy)propan-2-yl] 1-O-[(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;methane.
What is the SMILES notation for 4-O-[1-(1-hydroxypropan-2-yloxy)propan-2-yl] 1-O-[(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;methane?
The canonical SMILES for 4-O-[1-(1-hydroxypropan-2-yloxy)propan-2-yl] 1-O-[(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;methane is C.C.Cc1c(OC(=O)CCC(=O)OC(C)COC(C)CO)cc2c(c1C)O[C@](C)(CCCC(C)CCCC(C)CCCC(C)C)CC2.
What is the InChIKey of 4-O-[1-(1-hydroxypropan-2-yloxy)propan-2-yl] 1-O-[(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;methane?
The InChIKey is LKSAPRRSYIGIIG-POLZBVAGSA-N. The full InChI is InChI=1S/C38H64O7.2CH4/c1-26(2)13-10-14-27(3)15-11-16-28(4)17-12-21-38(9)22-20-33-23-34(31(7)32(8)37(33)45-38)44-36(41)19-18-35(40)43-30(6)25-42-29(5)24-39;;/h23,26-30,39H,10-22,24-25H2,1-9H3;2*1H4/t27?,28?,29?,30?,38-;;/m1../s1.
What are the key properties of 4-O-[1-(1-hydroxypropan-2-yloxy)propan-2-yl] 1-O-[(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;methane?
4-O-[1-(1-hydroxypropan-2-yloxy)propan-2-yl] 1-O-[(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;methane has a molecular weight of 665.01 g/mol, XLogP of 10.11, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[1-(1-hydroxypropan-2-yloxy)propan-2-yl] 1-O-[(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;methane is sourced from PubChem (CID 159379343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).