6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol;ethane

C22H34O2 — CID 142136715

IUPAC6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol;ethane
SMILESCC.CCCCCc1cc(O)c2c(c1)OC(C)C1CC=C(C)CC21
InChIInChI=1S/C20H28O2.C2H6/c1-4-5-6-7-15-11-18(21)20-17-10-13(2)8-9-16(17)14(3)22-19(20)12-15;1-2/h8,11-12,14,16-17,21H,4-7,9-10H2,1-3H3;1-2H3
InChIKeySLKUPBKWFQJADV-UHFFFAOYSA-N
MW330.51 g/mol
LogP6.37
Rot. Bonds4

About 6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol;ethane

6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol;ethane (PubChem CID 142136715) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is 6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol;ethane.

Molecular Properties

Compound Name6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol;ethane
PubChem CID142136715
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol;ethane
SMILESCC.CCCCCc1cc(O)c2c(c1)OC(C)C1CC=C(C)CC21
InChIInChI=1S/C20H28O2.C2H6/c1-4-5-6-7-15-11-18(21)20-17-10-13(2)8-9-16(17)14(3)22-19(20)12-15;1-2/h8,11-12,14,16-17,21H,4-7,9-10H2,1-3H3;1-2H3
InChIKeySLKUPBKWFQJADV-UHFFFAOYSA-N
XLogP6.37
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.37
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'}

Analyze 6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol;ethane with MolForge

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Related Compounds

(6S,6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol
CID 134848646
(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
4-methylbenzenesulfonic acid;6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 24837520
(2aR,3S,8bR)-2-ethyl-1,1,3-trimethyl-6-pentyl-2,2a,3,8b-tetrahydrocyclobuta[c]chromen-8-ol
CID 153099733
6-[6-[(6aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hexyl]-6,9-dimethyl-3-pentylbenzo[c]chromen-1-ol
CID 137474886
(6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-nonyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 10340138
2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-propylbenzene-1,3-diol
CID 139494847
5-[(6aR,10aR)-6,6-difluoro-1-hydroxy-9-methyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]pentyl nitrate
CID 118620598
6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,6-diol
CID 169258963
(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,9,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 10313569
(6aR,10aR)-3-butyl-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid;(6aR,10aR)-3-butyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR,10aR)-3-butyl-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;3-butyl-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid;3-butyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 159126080
(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol
CID 161134668

Frequently Asked Questions

What is the IUPAC name of 6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol;ethane?
The IUPAC name of 6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol;ethane (CID 142136715) is 6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol;ethane.
What is the SMILES notation for 6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol;ethane?
The canonical SMILES for 6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol;ethane is CC.CCCCCc1cc(O)c2c(c1)OC(C)C1CC=C(C)CC21.
What is the InChIKey of 6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol;ethane?
The InChIKey is SLKUPBKWFQJADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2.C2H6/c1-4-5-6-7-15-11-18(21)20-17-10-13(2)8-9-16(17)14(3)22-19(20)12-15;1-2/h8,11-12,14,16-17,21H,4-7,9-10H2,1-3H3;1-2H3.
What are the key properties of 6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol;ethane?
6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol;ethane has a molecular weight of 330.51 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol;ethane is sourced from PubChem (CID 142136715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).