(2R)-6-hydroxy-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-7-carbaldehyde

C29H48O3 — CID 15385866

IUPAC(2R)-6-hydroxy-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-7-carbaldehyde
SMILESCc1c(O)c(C=O)c(C)c2c1CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C29H48O3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-29(7)18-16-25-23(5)27(31)26(19-30)24(6)28(25)32-29/h19-22,31H,8-18H2,1-7H3/t21-,22-,29-/m1/s1
InChIKeyCFKXJOWUZOUJEK-IEOSBIPESA-N
MW444.70 g/mol
LogP8.34
Rot. Bonds13

About (2R)-6-hydroxy-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-7-carbaldehyde

(2R)-6-hydroxy-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-7-carbaldehyde (PubChem CID 15385866) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is (2R)-6-hydroxy-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-7-carbaldehyde.

Molecular Properties

Compound Name(2R)-6-hydroxy-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-7-carbaldehyde
PubChem CID15385866
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name(2R)-6-hydroxy-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-7-carbaldehyde
SMILESCc1c(O)c(C=O)c(C)c2c1CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C29H48O3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-29(7)18-16-25-23(5)27(31)26(19-30)24(6)28(25)32-29/h19-22,31H,8-18H2,1-7H3/t21-,22-,29-/m1/s1
InChIKeyCFKXJOWUZOUJEK-IEOSBIPESA-N
XLogP8.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-hydroxy-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-7-carbaldehyde?
The IUPAC name of (2R)-6-hydroxy-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-7-carbaldehyde (CID 15385866) is (2R)-6-hydroxy-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-7-carbaldehyde.
What is the SMILES notation for (2R)-6-hydroxy-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-7-carbaldehyde?
The canonical SMILES for (2R)-6-hydroxy-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-7-carbaldehyde is Cc1c(O)c(C=O)c(C)c2c1CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.
What is the InChIKey of (2R)-6-hydroxy-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-7-carbaldehyde?
The InChIKey is CFKXJOWUZOUJEK-IEOSBIPESA-N. The full InChI is InChI=1S/C29H48O3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-29(7)18-16-25-23(5)27(31)26(19-30)24(6)28(25)32-29/h19-22,31H,8-18H2,1-7H3/t21-,22-,29-/m1/s1.
What are the key properties of (2R)-6-hydroxy-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-7-carbaldehyde?
(2R)-6-hydroxy-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-7-carbaldehyde has a molecular weight of 444.70 g/mol, XLogP of 8.34, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-hydroxy-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-7-carbaldehyde is sourced from PubChem (CID 15385866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).