(2R)-2,5,7,8-tetramethyl-2-(12-methyltridecyl)-3,4-dihydrochromen-6-ol

C27H46O2 — CID 147729867

IUPAC(2R)-2,5,7,8-tetramethyl-2-(12-methyltridecyl)-3,4-dihydrochromen-6-ol
SMILESCc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCCCCCCCCCCC(C)C)O2
InChIInChI=1S/C27H46O2/c1-20(2)16-14-12-10-8-7-9-11-13-15-18-27(6)19-17-24-23(5)25(28)21(3)22(4)26(24)29-27/h20,28H,7-19H2,1-6H3/t27-/m1/s1
InChIKeyGYFABTZFYUJGNP-HHHXNRCGSA-N
MW402.66 g/mol
LogP8.35
Rot. Bonds12

About (2R)-2,5,7,8-tetramethyl-2-(12-methyltridecyl)-3,4-dihydrochromen-6-ol

(2R)-2,5,7,8-tetramethyl-2-(12-methyltridecyl)-3,4-dihydrochromen-6-ol (PubChem CID 147729867) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is (2R)-2,5,7,8-tetramethyl-2-(12-methyltridecyl)-3,4-dihydrochromen-6-ol.

Molecular Properties

Compound Name(2R)-2,5,7,8-tetramethyl-2-(12-methyltridecyl)-3,4-dihydrochromen-6-ol
PubChem CID147729867
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name(2R)-2,5,7,8-tetramethyl-2-(12-methyltridecyl)-3,4-dihydrochromen-6-ol
SMILESCc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCCCCCCCCCCC(C)C)O2
InChIInChI=1S/C27H46O2/c1-20(2)16-14-12-10-8-7-9-11-13-15-18-27(6)19-17-24-23(5)25(28)21(3)22(4)26(24)29-27/h20,28H,7-19H2,1-6H3/t27-/m1/s1
InChIKeyGYFABTZFYUJGNP-HHHXNRCGSA-N
XLogP8.35
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2,5,7,8-tetramethyl-2-(12-methyltridecyl)-3,4-dihydrochromen-6-ol?
The IUPAC name of (2R)-2,5,7,8-tetramethyl-2-(12-methyltridecyl)-3,4-dihydrochromen-6-ol (CID 147729867) is (2R)-2,5,7,8-tetramethyl-2-(12-methyltridecyl)-3,4-dihydrochromen-6-ol.
What is the SMILES notation for (2R)-2,5,7,8-tetramethyl-2-(12-methyltridecyl)-3,4-dihydrochromen-6-ol?
The canonical SMILES for (2R)-2,5,7,8-tetramethyl-2-(12-methyltridecyl)-3,4-dihydrochromen-6-ol is Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCCCCCCCCCCC(C)C)O2.
What is the InChIKey of (2R)-2,5,7,8-tetramethyl-2-(12-methyltridecyl)-3,4-dihydrochromen-6-ol?
The InChIKey is GYFABTZFYUJGNP-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H46O2/c1-20(2)16-14-12-10-8-7-9-11-13-15-18-27(6)19-17-24-23(5)25(28)21(3)22(4)26(24)29-27/h20,28H,7-19H2,1-6H3/t27-/m1/s1.
What are the key properties of (2R)-2,5,7,8-tetramethyl-2-(12-methyltridecyl)-3,4-dihydrochromen-6-ol?
(2R)-2,5,7,8-tetramethyl-2-(12-methyltridecyl)-3,4-dihydrochromen-6-ol has a molecular weight of 402.66 g/mol, XLogP of 8.35, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,5,7,8-tetramethyl-2-(12-methyltridecyl)-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 147729867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).