5,6-dihydroxy-2-(2-hydroxyhexan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one

C18H26O4 — CID 90378979

IUPAC5,6-dihydroxy-2-(2-hydroxyhexan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
SMILESCCCCC(C)(O)C1CCc2c(O)c(O)c(=O)cc(C)c2C1
InChIInChI=1S/C18H26O4/c1-4-5-8-18(3,22)12-6-7-13-14(10-12)11(2)9-15(19)17(21)16(13)20/h9,12,22H,4-8,10H2,1-3H3,(H2,19,20,21)
InChIKeyAKSSJTRYSZBNGE-UHFFFAOYSA-N
MW306.40 g/mol
LogP2.81
Rot. Bonds4

About 5,6-dihydroxy-2-(2-hydroxyhexan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one

5,6-dihydroxy-2-(2-hydroxyhexan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one (PubChem CID 90378979) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 5,6-dihydroxy-2-(2-hydroxyhexan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one.

Molecular Properties

Compound Name5,6-dihydroxy-2-(2-hydroxyhexan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
PubChem CID90378979
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name5,6-dihydroxy-2-(2-hydroxyhexan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
SMILESCCCCC(C)(O)C1CCc2c(O)c(O)c(=O)cc(C)c2C1
InChIInChI=1S/C18H26O4/c1-4-5-8-18(3,22)12-6-7-13-14(10-12)11(2)9-15(19)17(21)16(13)20/h9,12,22H,4-8,10H2,1-3H3,(H2,19,20,21)
InChIKeyAKSSJTRYSZBNGE-UHFFFAOYSA-N
XLogP2.81
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-2-(2-hydroxyhexan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one?
The IUPAC name of 5,6-dihydroxy-2-(2-hydroxyhexan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one (CID 90378979) is 5,6-dihydroxy-2-(2-hydroxyhexan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one.
What is the SMILES notation for 5,6-dihydroxy-2-(2-hydroxyhexan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one?
The canonical SMILES for 5,6-dihydroxy-2-(2-hydroxyhexan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one is CCCCC(C)(O)C1CCc2c(O)c(O)c(=O)cc(C)c2C1.
What is the InChIKey of 5,6-dihydroxy-2-(2-hydroxyhexan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one?
The InChIKey is AKSSJTRYSZBNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-4-5-8-18(3,22)12-6-7-13-14(10-12)11(2)9-15(19)17(21)16(13)20/h9,12,22H,4-8,10H2,1-3H3,(H2,19,20,21).
What are the key properties of 5,6-dihydroxy-2-(2-hydroxyhexan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one?
5,6-dihydroxy-2-(2-hydroxyhexan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one has a molecular weight of 306.40 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-2-(2-hydroxyhexan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one is sourced from PubChem (CID 90378979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).