13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridecane-1,1,6-triol

C28H54O5 — CID 143728361

IUPAC13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridecane-1,1,6-triol
SMILESCC(CCCC(C)(O)CCCC(C)C(O)O)CCCC1(C)CCC2CC(O)C(C)C(C)C2O1
InChIInChI=1S/C28H54O5/c1-19(10-7-14-27(5,32)15-9-12-20(2)26(30)31)11-8-16-28(6)17-13-23-18-24(29)21(3)22(4)25(23)33-28/h19-26,29-32H,7-18H2,1-6H3
InChIKeyBSLVMTWOPUCDQO-UHFFFAOYSA-N
MW470.74 g/mol
LogP5.42
Rot. Bonds13

About 13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridecane-1,1,6-triol

13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridecane-1,1,6-triol (PubChem CID 143728361) has the molecular formula C28H54O5 and a molecular weight of 470.74 g/mol. Its IUPAC name is 13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridecane-1,1,6-triol.

Molecular Properties

Compound Name13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridecane-1,1,6-triol
PubChem CID143728361
Molecular FormulaC28H54O5
Molecular Weight470.74 g/mol
Exact Mass470.40
IUPAC Name13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridecane-1,1,6-triol
SMILESCC(CCCC(C)(O)CCCC(C)C(O)O)CCCC1(C)CCC2CC(O)C(C)C(C)C2O1
InChIInChI=1S/C28H54O5/c1-19(10-7-14-27(5,32)15-9-12-20(2)26(30)31)11-8-16-28(6)17-13-23-18-24(29)21(3)22(4)25(23)33-28/h19-26,29-32H,7-18H2,1-6H3
InChIKeyBSLVMTWOPUCDQO-UHFFFAOYSA-N
XLogP5.42
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridecane-1,1,6-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(8-hydroxy-4,8-dimethyltridecyl)-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-6-ol
CID 59271585
(3R)-7-hydroxy-14-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-3,7,11-trimethyltetradec-1-en-2-olate
CID 143728404
(E)-13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridec-5-enoate
CID 59271564
6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridecanoic acid
CID 24996185
(E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-9-enoate
CID 59271568
(E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-5-enoic acid
CID 59271352
(2S,3R,6S)-6-[(2S,6R,10R)-2-[(2S,6R,10R)-2-[(2R,5S)-5-[(2S,6R,10R)-2-[(2S,6R,10R)-2-[(2R,5S)-5-[(2S,6S,10S)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol
CID 162810159
30-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10,14-tetraene-1,19,23,27-tetrol
CID 3035758
(2E,6E,10E,15S,19S,23S,27S)-30-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10-triene-1,15,19,23,27-pentol
CID 95224359
6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadecanoic acid
CID 71146079
(1R)-1-[(4R,5R)-2-(4,8-dimethylnonyl)-5-[(1R)-1-hydroxyethyl]-2-methyl-1,3-dioxolan-4-yl]ethanol
CID 14609990
5-hexyl-5-methyloxolan-2-ol
CID 134558115

Frequently Asked Questions

What is the IUPAC name of 13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridecane-1,1,6-triol?
The IUPAC name of 13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridecane-1,1,6-triol (CID 143728361) is 13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridecane-1,1,6-triol.
What is the SMILES notation for 13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridecane-1,1,6-triol?
The canonical SMILES for 13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridecane-1,1,6-triol is CC(CCCC(C)(O)CCCC(C)C(O)O)CCCC1(C)CCC2CC(O)C(C)C(C)C2O1.
What is the InChIKey of 13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridecane-1,1,6-triol?
The InChIKey is BSLVMTWOPUCDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O5/c1-19(10-7-14-27(5,32)15-9-12-20(2)26(30)31)11-8-16-28(6)17-13-23-18-24(29)21(3)22(4)25(23)33-28/h19-26,29-32H,7-18H2,1-6H3.
What are the key properties of 13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridecane-1,1,6-triol?
13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridecane-1,1,6-triol has a molecular weight of 470.74 g/mol, XLogP of 5.42, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridecane-1,1,6-triol is sourced from PubChem (CID 143728361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).