(3R)-3,5,7,8-tetramethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-6-ol

C29H50O2 — CID 171350398

IUPAC(3R)-3,5,7,8-tetramethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-6-ol
SMILESCc1c(C)c2c(c(C)c1O)C[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OC2
InChIInChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-29(8)18-26-25(7)28(30)24(6)23(5)27(26)19-31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
InChIKeyXWIWYSWVGZNSTO-IEOSBIPESA-N
MW430.72 g/mol
LogP8.59
Rot. Bonds12

About (3R)-3,5,7,8-tetramethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-6-ol

(3R)-3,5,7,8-tetramethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-6-ol (PubChem CID 171350398) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is (3R)-3,5,7,8-tetramethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-6-ol.

Molecular Properties

Compound Name(3R)-3,5,7,8-tetramethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-6-ol
PubChem CID171350398
Molecular FormulaC29H50O2
Molecular Weight430.72 g/mol
Exact Mass430.38
IUPAC Name(3R)-3,5,7,8-tetramethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-6-ol
SMILESCc1c(C)c2c(c(C)c1O)C[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OC2
InChIInChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-29(8)18-26-25(7)28(30)24(6)23(5)27(26)19-31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
InChIKeyXWIWYSWVGZNSTO-IEOSBIPESA-N
XLogP8.59
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R)-3,5,7,8-tetramethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-6-ol with MolForge

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Related Compounds

1,3,4,6-tetramethyl-6-(4,8,12-trimethyltridecyl)-7,8-dihydro-5H-naphthalen-2-ol
CID 78020024
3,5,6,8-tetramethyl-3-(4,8,12-trimethyltridecyl)-2,4-dihydrochromen-7-ol
CID 15166479
methane;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 158950682
(2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;hydrochloride
CID 141451505
calcium;hydride;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
CID 173034485
2,5,7,8-tetramethyl-2-(5,10,14-trimethylpentadecyl)-3,4-dihydrochromen-6-ol
CID 123549807
2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol
CID 12018728
(2S,3S)-2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol
CID 59260229
sulfuric acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 175105897
(2S)-3,3,4,4-tetradeuterio-2-[(4R,8S)-1,1-dideuterio-4,8,12-trimethyltridecyl]-2,5,7,8-tetramethylchromen-6-ol
CID 141468621
(3R)-3,5,6,7,8-pentamethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,4-dihydro-1H-naphthalene
CID 58937808
[(2S)-6-hydroxy-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-4-yl] acetate
CID 141478581

Frequently Asked Questions

What is the IUPAC name of (3R)-3,5,7,8-tetramethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-6-ol?
The IUPAC name of (3R)-3,5,7,8-tetramethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-6-ol (CID 171350398) is (3R)-3,5,7,8-tetramethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-6-ol.
What is the SMILES notation for (3R)-3,5,7,8-tetramethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-6-ol?
The canonical SMILES for (3R)-3,5,7,8-tetramethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-6-ol is Cc1c(C)c2c(c(C)c1O)C[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OC2.
What is the InChIKey of (3R)-3,5,7,8-tetramethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-6-ol?
The InChIKey is XWIWYSWVGZNSTO-IEOSBIPESA-N. The full InChI is InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-29(8)18-26-25(7)28(30)24(6)23(5)27(26)19-31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1.
What are the key properties of (3R)-3,5,7,8-tetramethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-6-ol?
(3R)-3,5,7,8-tetramethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-6-ol has a molecular weight of 430.72 g/mol, XLogP of 8.59, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,5,7,8-tetramethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-6-ol is sourced from PubChem (CID 171350398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).