(8aS,10aR)-6,9,9-trimethyl-3-pentyl-5,6,7,8,8a,10a-hexahydroxanthen-1-ol

C21H32O2 — CID 162808630

IUPAC(8aS,10aR)-6,9,9-trimethyl-3-pentyl-5,6,7,8,8a,10a-hexahydroxanthen-1-ol
SMILESCCCCCc1cc(O)c2c(c1)O[C@@H]1CC(C)CC[C@H]1C2(C)C
InChIInChI=1S/C21H32O2/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/h12-14,16,18,22H,5-11H2,1-4H3/t14?,16-,18-/m1/s1
InChIKeyDOBYLUIBUIPINY-NBSGVIAVSA-N
MW316.49 g/mol
LogP5.60
Rot. Bonds4

About (8aS,10aR)-6,9,9-trimethyl-3-pentyl-5,6,7,8,8a,10a-hexahydroxanthen-1-ol

(8aS,10aR)-6,9,9-trimethyl-3-pentyl-5,6,7,8,8a,10a-hexahydroxanthen-1-ol (PubChem CID 162808630) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (8aS,10aR)-6,9,9-trimethyl-3-pentyl-5,6,7,8,8a,10a-hexahydroxanthen-1-ol.

Molecular Properties

Compound Name(8aS,10aR)-6,9,9-trimethyl-3-pentyl-5,6,7,8,8a,10a-hexahydroxanthen-1-ol
PubChem CID162808630
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(8aS,10aR)-6,9,9-trimethyl-3-pentyl-5,6,7,8,8a,10a-hexahydroxanthen-1-ol
SMILESCCCCCc1cc(O)c2c(c1)O[C@@H]1CC(C)CC[C@H]1C2(C)C
InChIInChI=1S/C21H32O2/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/h12-14,16,18,22H,5-11H2,1-4H3/t14?,16-,18-/m1/s1
InChIKeyDOBYLUIBUIPINY-NBSGVIAVSA-N
XLogP5.60
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8aS,10aR)-6,9,9-trimethyl-3-pentyl-5,6,7,8,8a,10a-hexahydroxanthen-1-ol with MolForge

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Related Compounds

6,9,9-trimethyl-3-pentyl-5,6,7,10a-tetrahydroxanthen-1-ol
CID 78065083
(6R,8aS,10aR)-6,9,9-trimethyl-5,6,7,8,8a,10a-hexahydroxanthen-3-ol
CID 155805887
(6aS,9S,10aS)-6,6-dimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol
CID 90678799
(6aS,8R,10aS)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol
CID 163037832
(6aR,10aR)-6,6,8,9-tetramethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 164591595
methane;2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol
CID 162009932
(6aR,10aR)-6,6,9,10a-tetramethyl-3-pentyl-7,8-dihydro-6aH-benzo[c]chromen-1-ol
CID 155591300
(1R,11S)-1,9,10,10,14-pentamethyl-5-pentyl-2-oxatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-7-ol
CID 129213117
6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromene-1,10-diol
CID 145320341
(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
(6aR,9R,10aR)-1-[2-[[(6aR,9R,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl]oxy]ethoxy]-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene
CID 172870056
(1S,9S,12S,14R)-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol
CID 177084707

Frequently Asked Questions

What is the IUPAC name of (8aS,10aR)-6,9,9-trimethyl-3-pentyl-5,6,7,8,8a,10a-hexahydroxanthen-1-ol?
The IUPAC name of (8aS,10aR)-6,9,9-trimethyl-3-pentyl-5,6,7,8,8a,10a-hexahydroxanthen-1-ol (CID 162808630) is (8aS,10aR)-6,9,9-trimethyl-3-pentyl-5,6,7,8,8a,10a-hexahydroxanthen-1-ol.
What is the SMILES notation for (8aS,10aR)-6,9,9-trimethyl-3-pentyl-5,6,7,8,8a,10a-hexahydroxanthen-1-ol?
The canonical SMILES for (8aS,10aR)-6,9,9-trimethyl-3-pentyl-5,6,7,8,8a,10a-hexahydroxanthen-1-ol is CCCCCc1cc(O)c2c(c1)O[C@@H]1CC(C)CC[C@H]1C2(C)C.
What is the InChIKey of (8aS,10aR)-6,9,9-trimethyl-3-pentyl-5,6,7,8,8a,10a-hexahydroxanthen-1-ol?
The InChIKey is DOBYLUIBUIPINY-NBSGVIAVSA-N. The full InChI is InChI=1S/C21H32O2/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/h12-14,16,18,22H,5-11H2,1-4H3/t14?,16-,18-/m1/s1.
What are the key properties of (8aS,10aR)-6,9,9-trimethyl-3-pentyl-5,6,7,8,8a,10a-hexahydroxanthen-1-ol?
(8aS,10aR)-6,9,9-trimethyl-3-pentyl-5,6,7,8,8a,10a-hexahydroxanthen-1-ol has a molecular weight of 316.49 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS,10aR)-6,9,9-trimethyl-3-pentyl-5,6,7,8,8a,10a-hexahydroxanthen-1-ol is sourced from PubChem (CID 162808630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).