6,9,9-trimethyl-3-pentyl-5,6,7,10a-tetrahydroxanthen-1-ol

C21H30O2 — CID 78065083

IUPAC6,9,9-trimethyl-3-pentyl-5,6,7,10a-tetrahydroxanthen-1-ol
SMILESCCCCCc1cc(O)c2c(c1)OC1CC(C)CC=C1C2(C)C
InChIInChI=1S/C21H30O2/c1-5-6-7-8-15-12-17(22)20-19(13-15)23-18-11-14(2)9-10-16(18)21(20,3)4/h10,12-14,18,22H,5-9,11H2,1-4H3
InChIKeyTYOANFOJLIFESI-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.52
Rot. Bonds4

About 6,9,9-trimethyl-3-pentyl-5,6,7,10a-tetrahydroxanthen-1-ol

6,9,9-trimethyl-3-pentyl-5,6,7,10a-tetrahydroxanthen-1-ol (PubChem CID 78065083) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 6,9,9-trimethyl-3-pentyl-5,6,7,10a-tetrahydroxanthen-1-ol.

Molecular Properties

Compound Name6,9,9-trimethyl-3-pentyl-5,6,7,10a-tetrahydroxanthen-1-ol
PubChem CID78065083
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name6,9,9-trimethyl-3-pentyl-5,6,7,10a-tetrahydroxanthen-1-ol
SMILESCCCCCc1cc(O)c2c(c1)OC1CC(C)CC=C1C2(C)C
InChIInChI=1S/C21H30O2/c1-5-6-7-8-15-12-17(22)20-19(13-15)23-18-11-14(2)9-10-16(18)21(20,3)4/h10,12-14,18,22H,5-9,11H2,1-4H3
InChIKeyTYOANFOJLIFESI-UHFFFAOYSA-N
XLogP5.52
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6,9,9-trimethyl-1-pentyl-5,6,7,10a-tetrahydroxanthen-3-yl) acetate
CID 162788270
(8aS,10aR)-6,9,9-trimethyl-3-pentyl-5,6,7,8,8a,10a-hexahydroxanthen-1-ol
CID 162808630
(6aR,10aR)-6,6,8,9-tetramethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 164591595
(6aS,8R,10aS)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol
CID 163037832
(1S,9S,13R)-9,14,14-trimethyl-5-pentyl-8-oxatetracyclo[9.2.1.02,7.09,13]tetradeca-2,4,6-trien-3-ol
CID 170610379
(6aR,10aR)-6,6,9,10a-tetramethyl-3-pentyl-7,8-dihydro-6aH-benzo[c]chromen-1-ol
CID 155591300
(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,9,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 10313569
(6S,6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol
CID 134848646
(2aR,3S,8bR)-2-ethyl-1,1,3-trimethyl-6-pentyl-2,2a,3,8b-tetrahydrocyclobuta[c]chromen-8-ol
CID 153099733
6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromene-1,10-diol
CID 145320341
6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol;ethane
CID 142136715
(1S,10R)-9,9,13-trimethyl-5-pentyl-8-oxatetracyclo[8.5.0.01,14.02,7]pentadeca-2,4,6,13-tetraen-3-ol
CID 143305828

Frequently Asked Questions

What is the IUPAC name of 6,9,9-trimethyl-3-pentyl-5,6,7,10a-tetrahydroxanthen-1-ol?
The IUPAC name of 6,9,9-trimethyl-3-pentyl-5,6,7,10a-tetrahydroxanthen-1-ol (CID 78065083) is 6,9,9-trimethyl-3-pentyl-5,6,7,10a-tetrahydroxanthen-1-ol.
What is the SMILES notation for 6,9,9-trimethyl-3-pentyl-5,6,7,10a-tetrahydroxanthen-1-ol?
The canonical SMILES for 6,9,9-trimethyl-3-pentyl-5,6,7,10a-tetrahydroxanthen-1-ol is CCCCCc1cc(O)c2c(c1)OC1CC(C)CC=C1C2(C)C.
What is the InChIKey of 6,9,9-trimethyl-3-pentyl-5,6,7,10a-tetrahydroxanthen-1-ol?
The InChIKey is TYOANFOJLIFESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-5-6-7-8-15-12-17(22)20-19(13-15)23-18-11-14(2)9-10-16(18)21(20,3)4/h10,12-14,18,22H,5-9,11H2,1-4H3.
What are the key properties of 6,9,9-trimethyl-3-pentyl-5,6,7,10a-tetrahydroxanthen-1-ol?
6,9,9-trimethyl-3-pentyl-5,6,7,10a-tetrahydroxanthen-1-ol has a molecular weight of 314.47 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9,9-trimethyl-3-pentyl-5,6,7,10a-tetrahydroxanthen-1-ol is sourced from PubChem (CID 78065083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).