(2R)-2,5,7,8-tetramethyl-6-phenylmethoxy-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromene

C36H56O3 — CID 71540904

IUPAC(2R)-2,5,7,8-tetramethyl-6-phenylmethoxy-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromene
SMILESCc1c(C)c2c(c(C)c1OCc1ccccc1)CC[C@](C)(COCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C36H56O3/c1-26(2)14-12-15-27(3)16-13-17-28(4)21-23-37-25-36(8)22-20-33-31(7)34(29(5)30(6)35(33)39-36)38-24-32-18-10-9-11-19-32/h9-11,18-19,26-28H,12-17,20-25H2,1-8H3/t27?,28?,36-/m1/s1
InChIKeyBPUNKQMWYHTRGX-UCLJVIDTSA-N
MW536.84 g/mol
LogP9.95
Rot. Bonds16

About (2R)-2,5,7,8-tetramethyl-6-phenylmethoxy-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromene

(2R)-2,5,7,8-tetramethyl-6-phenylmethoxy-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromene (PubChem CID 71540904) has the molecular formula C36H56O3 and a molecular weight of 536.84 g/mol. Its IUPAC name is (2R)-2,5,7,8-tetramethyl-6-phenylmethoxy-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromene.

Molecular Properties

Compound Name(2R)-2,5,7,8-tetramethyl-6-phenylmethoxy-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromene
PubChem CID71540904
Molecular FormulaC36H56O3
Molecular Weight536.84 g/mol
Exact Mass536.42
IUPAC Name(2R)-2,5,7,8-tetramethyl-6-phenylmethoxy-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromene
SMILESCc1c(C)c2c(c(C)c1OCc1ccccc1)CC[C@](C)(COCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C36H56O3/c1-26(2)14-12-15-27(3)16-13-17-28(4)21-23-37-25-36(8)22-20-33-31(7)34(29(5)30(6)35(33)39-36)38-24-32-18-10-9-11-19-32/h9-11,18-19,26-28H,12-17,20-25H2,1-8H3/t27?,28?,36-/m1/s1
InChIKeyBPUNKQMWYHTRGX-UCLJVIDTSA-N
XLogP9.95
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.84
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(2S)-2,5,7,8-tetramethyl-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromen-6-yl]oxy]acetate
CID 71540907
methyl 4-[[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxymethyl]benzoate
CID 46830102
methyl 3,7,11-trimethyl-2-[2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)acetyl]dodec-4-enoate
CID 54165913
2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethanamine
CID 50941370
2,5,7,8-tetramethyl-6-phenylmethoxy-2-prop-2-enyl-3,4-dihydrochromene
CID 14210609
(2R)-2,5,7,8-tetramethyl-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 11992150
(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 146823201
(2,3-dihydroxy-2-methyl-4-phenylmethoxybutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate
CID 19900606
2-[carboxymethyl-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]amino]acetic acid
CID 140718102
2-[(2S)-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl]ethyl 4-methylbenzenesulfonate
CID 11225673
[(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 7059472
(2R)-6-ethoxy-2,5,7,8-tetramethyl-2-(12-methyltridecyl)-3,4-dihydrochromene
CID 174318858

Frequently Asked Questions

What is the IUPAC name of (2R)-2,5,7,8-tetramethyl-6-phenylmethoxy-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromene?
The IUPAC name of (2R)-2,5,7,8-tetramethyl-6-phenylmethoxy-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromene (CID 71540904) is (2R)-2,5,7,8-tetramethyl-6-phenylmethoxy-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromene.
What is the SMILES notation for (2R)-2,5,7,8-tetramethyl-6-phenylmethoxy-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromene?
The canonical SMILES for (2R)-2,5,7,8-tetramethyl-6-phenylmethoxy-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromene is Cc1c(C)c2c(c(C)c1OCc1ccccc1)CC[C@](C)(COCCC(C)CCCC(C)CCCC(C)C)O2.
What is the InChIKey of (2R)-2,5,7,8-tetramethyl-6-phenylmethoxy-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromene?
The InChIKey is BPUNKQMWYHTRGX-UCLJVIDTSA-N. The full InChI is InChI=1S/C36H56O3/c1-26(2)14-12-15-27(3)16-13-17-28(4)21-23-37-25-36(8)22-20-33-31(7)34(29(5)30(6)35(33)39-36)38-24-32-18-10-9-11-19-32/h9-11,18-19,26-28H,12-17,20-25H2,1-8H3/t27?,28?,36-/m1/s1.
What are the key properties of (2R)-2,5,7,8-tetramethyl-6-phenylmethoxy-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromene?
(2R)-2,5,7,8-tetramethyl-6-phenylmethoxy-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromene has a molecular weight of 536.84 g/mol, XLogP of 9.95, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,5,7,8-tetramethyl-6-phenylmethoxy-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromene is sourced from PubChem (CID 71540904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).