2-[(2S)-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl]ethyl 4-methylbenzenesulfonate

C29H34O5S — CID 11225673

IUPAC2-[(2S)-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@]2(C)CCc3c(C)c(OCc4ccccc4)c(C)c(C)c3O2)cc1
InChIInChI=1S/C29H34O5S/c1-20-11-13-25(14-12-20)35(30,31)33-18-17-29(5)16-15-26-23(4)27(21(2)22(3)28(26)34-29)32-19-24-9-7-6-8-10-24/h6-14H,15-19H2,1-5H3/t29-/m0/s1
InChIKeyQHZOCKCDZNOVPR-LJAQVGFWSA-N
MW494.65 g/mol
LogP6.38
Rot. Bonds8

About 2-[(2S)-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl]ethyl 4-methylbenzenesulfonate

2-[(2S)-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 11225673) has the molecular formula C29H34O5S and a molecular weight of 494.65 g/mol. Its IUPAC name is 2-[(2S)-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(2S)-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl]ethyl 4-methylbenzenesulfonate
PubChem CID11225673
Molecular FormulaC29H34O5S
Molecular Weight494.65 g/mol
Exact Mass494.21
IUPAC Name2-[(2S)-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@]2(C)CCc3c(C)c(OCc4ccccc4)c(C)c(C)c3O2)cc1
InChIInChI=1S/C29H34O5S/c1-20-11-13-25(14-12-20)35(30,31)33-18-17-29(5)16-15-26-23(4)27(21(2)22(3)28(26)34-29)32-19-24-9-7-6-8-10-24/h6-14H,15-19H2,1-5H3/t29-/m0/s1
InChIKeyQHZOCKCDZNOVPR-LJAQVGFWSA-N
XLogP6.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.65
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[(2S)-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl]ethyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

2,5,7,8-tetramethyl-6-phenylmethoxy-2-prop-2-enyl-3,4-dihydrochromene
CID 14210609
methyl 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxylate
CID 10570125
(2R)-2,5,7,8-tetramethyl-6-phenylmethoxy-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromene
CID 71540904
4-[2-[methyl-[(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)methyl]amino]ethoxy]aniline
CID 10719321
2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl 4-methylbenzenesulfonate
CID 14822828
(2S)-2-[(2Z,4R,5E,8R)-3-(benzenesulfonyl)-4,8,12-trimethyltrideca-2,5,11-trienyl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene
CID 11828444
3-(2,2,5,7-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-8-yl)propanoic acid
CID 67942088
(5Z)-5-[[4-[2-[methyl-[(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)methyl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 10627181
methyl 4-[[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxymethyl]benzoate
CID 46830102
2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate
CID 139768763
3-(2,2,5,7-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-8-yl)propanal
CID 19877353
2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate
CID 13343712

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(2S)-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl]ethyl 4-methylbenzenesulfonate (CID 11225673) is 2-[(2S)-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(2S)-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(2S)-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC[C@]2(C)CCc3c(C)c(OCc4ccccc4)c(C)c(C)c3O2)cc1.
What is the InChIKey of 2-[(2S)-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is QHZOCKCDZNOVPR-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H34O5S/c1-20-11-13-25(14-12-20)35(30,31)33-18-17-29(5)16-15-26-23(4)27(21(2)22(3)28(26)34-29)32-19-24-9-7-6-8-10-24/h6-14H,15-19H2,1-5H3/t29-/m0/s1.
What are the key properties of 2-[(2S)-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl]ethyl 4-methylbenzenesulfonate?
2-[(2S)-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 494.65 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11225673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).