1,1,7,9a-tetramethyl-2,3,4,6,8,9-hexahydrobenzo[7]annulene-6,7-diol

C15H26O2 — CID 162943589

IUPAC1,1,7,9a-tetramethyl-2,3,4,6,8,9-hexahydrobenzo[7]annulene-6,7-diol
SMILESCC1(O)CCC2(C)C(=CC1O)CCCC2(C)C
InChIInChI=1S/C15H26O2/c1-13(2)7-5-6-11-10-12(16)15(4,17)9-8-14(11,13)3/h10,12,16-17H,5-9H2,1-4H3
InChIKeyNWAVEWPQEPBQBN-UHFFFAOYSA-N
MW238.37 g/mol
LogP3.03
Rot. Bonds

About 1,1,7,9a-tetramethyl-2,3,4,6,8,9-hexahydrobenzo[7]annulene-6,7-diol

1,1,7,9a-tetramethyl-2,3,4,6,8,9-hexahydrobenzo[7]annulene-6,7-diol (PubChem CID 162943589) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 1,1,7,9a-tetramethyl-2,3,4,6,8,9-hexahydrobenzo[7]annulene-6,7-diol.

Molecular Properties

Compound Name1,1,7,9a-tetramethyl-2,3,4,6,8,9-hexahydrobenzo[7]annulene-6,7-diol
PubChem CID162943589
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name1,1,7,9a-tetramethyl-2,3,4,6,8,9-hexahydrobenzo[7]annulene-6,7-diol
SMILESCC1(O)CCC2(C)C(=CC1O)CCCC2(C)C
InChIInChI=1S/C15H26O2/c1-13(2)7-5-6-11-10-12(16)15(4,17)9-8-14(11,13)3/h10,12,16-17H,5-9H2,1-4H3
InChIKeyNWAVEWPQEPBQBN-UHFFFAOYSA-N
XLogP3.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,7,9a-tetramethyl-2,3,4,6,8,9-hexahydrobenzo[7]annulene-6,7-diol with MolForge

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Related Compounds

(3aR,8aS,8bR)-8a-hydroxy-8,8-dimethyl-3,3a,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
CID 102243080
(3aS,8aR,8bR)-8a-hydroxy-8,8-dimethyl-3,3a,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
CID 101036889
1-methyl-3-(1,2,2-trimethylcyclopentyl)cyclohexa-2,5-dien-1-ol
CID 22297658
2,3-dihydroxy-3-methylcyclohexan-1-one
CID 85393180
(4aR)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 130741530
(9'aS)-6',9'a-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,6,8,9-hexahydrobenzo[7]annulene]-7'-one
CID 135020574
(4S,5S)-4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one
CID 139586018
4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one
CID 162851576
4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 130149133
(2S)-4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 176717147
(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1,7-triol
CID 90949585
(3Z,3aR,8aS,8bS)-8a-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-5,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2-one
CID 154496131

Frequently Asked Questions

What is the IUPAC name of 1,1,7,9a-tetramethyl-2,3,4,6,8,9-hexahydrobenzo[7]annulene-6,7-diol?
The IUPAC name of 1,1,7,9a-tetramethyl-2,3,4,6,8,9-hexahydrobenzo[7]annulene-6,7-diol (CID 162943589) is 1,1,7,9a-tetramethyl-2,3,4,6,8,9-hexahydrobenzo[7]annulene-6,7-diol.
What is the SMILES notation for 1,1,7,9a-tetramethyl-2,3,4,6,8,9-hexahydrobenzo[7]annulene-6,7-diol?
The canonical SMILES for 1,1,7,9a-tetramethyl-2,3,4,6,8,9-hexahydrobenzo[7]annulene-6,7-diol is CC1(O)CCC2(C)C(=CC1O)CCCC2(C)C.
What is the InChIKey of 1,1,7,9a-tetramethyl-2,3,4,6,8,9-hexahydrobenzo[7]annulene-6,7-diol?
The InChIKey is NWAVEWPQEPBQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-13(2)7-5-6-11-10-12(16)15(4,17)9-8-14(11,13)3/h10,12,16-17H,5-9H2,1-4H3.
What are the key properties of 1,1,7,9a-tetramethyl-2,3,4,6,8,9-hexahydrobenzo[7]annulene-6,7-diol?
1,1,7,9a-tetramethyl-2,3,4,6,8,9-hexahydrobenzo[7]annulene-6,7-diol has a molecular weight of 238.37 g/mol, XLogP of 3.03, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,7,9a-tetramethyl-2,3,4,6,8,9-hexahydrobenzo[7]annulene-6,7-diol is sourced from PubChem (CID 162943589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).