[2,5-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]benzo[h]chromen-6-yl] acetate

C33H48O3 — CID 171379932

IUPAC[2,5-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]benzo[h]chromen-6-yl] acetate
SMILESCC(=O)Oc1c(C)c2c(c3ccccc13)OC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C=C2
InChIInChI=1S/C33H48O3/c1-23(2)13-10-14-24(3)15-11-16-25(4)17-12-21-33(7)22-20-28-26(5)31(35-27(6)34)29-18-8-9-19-30(29)32(28)36-33/h8-9,18-20,22-25H,10-17,21H2,1-7H3/t24-,25-,33?/m1/s1
InChIKeyUGEVPMJGYLJABX-AAKKKFBHSA-N
MW492.74 g/mol
LogP9.68
Rot. Bonds13

About [2,5-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]benzo[h]chromen-6-yl] acetate

[2,5-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]benzo[h]chromen-6-yl] acetate (PubChem CID 171379932) has the molecular formula C33H48O3 and a molecular weight of 492.74 g/mol. Its IUPAC name is [2,5-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]benzo[h]chromen-6-yl] acetate.

Molecular Properties

Compound Name[2,5-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]benzo[h]chromen-6-yl] acetate
PubChem CID171379932
Molecular FormulaC33H48O3
Molecular Weight492.74 g/mol
Exact Mass492.36
IUPAC Name[2,5-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]benzo[h]chromen-6-yl] acetate
SMILESCC(=O)Oc1c(C)c2c(c3ccccc13)OC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C=C2
InChIInChI=1S/C33H48O3/c1-23(2)13-10-14-24(3)15-11-16-25(4)17-12-21-33(7)22-20-28-26(5)31(35-27(6)34)29-18-8-9-19-30(29)32(28)36-33/h8-9,18-20,22-25H,10-17,21H2,1-7H3/t24-,25-,33?/m1/s1
InChIKeyUGEVPMJGYLJABX-AAKKKFBHSA-N
XLogP9.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.74
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl] acetate
CID 11178902
methyl 6-hydroxy-2-methyl-2-(4-methylpentyl)benzo[h]chromene-5-carboxylate
CID 75202399
(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-ol
CID 101360006
(2S)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-ol
CID 146544625
2-[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl]acetic acid
CID 175052993
[(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 7059472
[(2R)-2-amino-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate
CID 134186048
(2R)-2,5,7-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chromen-6-ol
CID 146501230
[4-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] acetate
CID 130404620
2,8-dimethyl-2-(4,8,11-trimethyldodecyl)chromen-6-ol
CID 11234568
[2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,7-trimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-6-yl] acetate
CID 10371012
[(2R)-5-cyano-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 58771202

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]benzo[h]chromen-6-yl] acetate?
The IUPAC name of [2,5-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]benzo[h]chromen-6-yl] acetate (CID 171379932) is [2,5-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]benzo[h]chromen-6-yl] acetate.
What is the SMILES notation for [2,5-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]benzo[h]chromen-6-yl] acetate?
The canonical SMILES for [2,5-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]benzo[h]chromen-6-yl] acetate is CC(=O)Oc1c(C)c2c(c3ccccc13)OC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C=C2.
What is the InChIKey of [2,5-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]benzo[h]chromen-6-yl] acetate?
The InChIKey is UGEVPMJGYLJABX-AAKKKFBHSA-N. The full InChI is InChI=1S/C33H48O3/c1-23(2)13-10-14-24(3)15-11-16-25(4)17-12-21-33(7)22-20-28-26(5)31(35-27(6)34)29-18-8-9-19-30(29)32(28)36-33/h8-9,18-20,22-25H,10-17,21H2,1-7H3/t24-,25-,33?/m1/s1.
What are the key properties of [2,5-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]benzo[h]chromen-6-yl] acetate?
[2,5-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]benzo[h]chromen-6-yl] acetate has a molecular weight of 492.74 g/mol, XLogP of 9.68, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]benzo[h]chromen-6-yl] acetate is sourced from PubChem (CID 171379932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).