3-(4-hydroxypentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol

C21H30O3 — CID 6453619

IUPAC3-(4-hydroxypentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESCC1=CC2c3c(O)cc(CCCC(C)O)cc3OC(C)(C)C2CC1
InChIInChI=1S/C21H30O3/c1-13-8-9-17-16(10-13)20-18(23)11-15(7-5-6-14(2)22)12-19(20)24-21(17,3)4/h10-12,14,16-17,22-23H,5-9H2,1-4H3
InChIKeySYXCTKNTNBKDQG-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.71
Rot. Bonds4

About 3-(4-hydroxypentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol

3-(4-hydroxypentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 6453619) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 3-(4-hydroxypentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name3-(4-hydroxypentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
PubChem CID6453619
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name3-(4-hydroxypentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESCC1=CC2c3c(O)cc(CCCC(C)O)cc3OC(C)(C)C2CC1
InChIInChI=1S/C21H30O3/c1-13-8-9-17-16(10-13)20-18(23)11-15(7-5-6-14(2)22)12-19(20)24-21(17,3)4/h10-12,14,16-17,22-23H,5-9H2,1-4H3
InChIKeySYXCTKNTNBKDQG-UHFFFAOYSA-N
XLogP4.71
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-hydroxypentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol with MolForge

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Related Compounds

1-hydroxy-3-(4-hydroxypentyl)-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 21364576
3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 78411013
(6aS,10aS)-3-hexyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 155318981
(6aR,10aR)-6,6,9-trimethyl-3-(5,5,5-trideuteriopentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 11120702
(6aR)-3-(5-bromopentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 90382188
(6aS,10aR)-3-ethyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 163806393
7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]heptyl nitrate
CID 118620278
(6aR,10aR)-9-methyl-3-pentyl-6,6-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 59370858
2-methyl-3-methylidenehex-1-ene;6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 143815465
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 160843139
6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,6-diol
CID 169258963
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;tritiomethane
CID 158664241

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxypentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?
The IUPAC name of 3-(4-hydroxypentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol (CID 6453619) is 3-(4-hydroxypentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol.
What is the SMILES notation for 3-(4-hydroxypentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?
The canonical SMILES for 3-(4-hydroxypentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol is CC1=CC2c3c(O)cc(CCCC(C)O)cc3OC(C)(C)C2CC1.
What is the InChIKey of 3-(4-hydroxypentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?
The InChIKey is SYXCTKNTNBKDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-13-8-9-17-16(10-13)20-18(23)11-15(7-5-6-14(2)22)12-19(20)24-21(17,3)4/h10-12,14,16-17,22-23H,5-9H2,1-4H3.
What are the key properties of 3-(4-hydroxypentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?
3-(4-hydroxypentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 330.47 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxypentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 6453619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).