3-heptan-2-yloxy-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C21H28O4 — CID 10066105

IUPAC3-heptan-2-yloxy-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCCCCCC(C)Oc1cc(O)c2c3c(c(=O)oc2c1)CCC(C)C3
InChIInChI=1S/C21H28O4/c1-4-5-6-7-14(3)24-15-11-18(22)20-17-10-13(2)8-9-16(17)21(23)25-19(20)12-15/h11-14,22H,4-10H2,1-3H3
InChIKeyAKCRULYJVPXKFK-UHFFFAOYSA-N
MW344.45 g/mol
LogP4.97
Rot. Bonds6

About 3-heptan-2-yloxy-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

3-heptan-2-yloxy-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 10066105) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 3-heptan-2-yloxy-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-heptan-2-yloxy-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID10066105
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name3-heptan-2-yloxy-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCCCCCC(C)Oc1cc(O)c2c3c(c(=O)oc2c1)CCC(C)C3
InChIInChI=1S/C21H28O4/c1-4-5-6-7-14(3)24-15-11-18(22)20-17-10-13(2)8-9-16(17)21(23)25-19(20)12-15/h11-14,22H,4-10H2,1-3H3
InChIKeyAKCRULYJVPXKFK-UHFFFAOYSA-N
XLogP4.97
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-hydroxy-2-methyl-7-(3-methyloctyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 88828246
3-[5-(4-fluorophenyl)pentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 21409753
2-ethyl-10-hydroxy-8-pentoxy-1,2,3,4-tetrahydrochromeno[4,3-b]pyridin-5-one
CID 10382035
(3-acetyl-4-amino-7-heptan-2-yloxy-2-oxochromen-5-yl) acetate
CID 10090860
1,3-dihydroxy-8-phenyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 23500354
2-(2-hydroxyphenyl)-4-[(2S)-octan-2-yl]oxyphenol
CID 139993636
4-(4-octan-2-yloxyphenyl)phenol
CID 14419509
4-[4-[(2S)-octan-2-yl]oxyphenyl]phenol
CID 14419511
2,6-difluoro-4-octan-2-yloxybenzoic acid
CID 123753531
2-hydroxy-5-octadecan-2-yloxybenzenesulfonic acid
CID 88705531
4-[4-(4-heptan-2-yloxyphenyl)cyclohexyl]benzonitrile
CID 21318420
2-nitro-4-octan-2-yloxyphenol
CID 22922931

Frequently Asked Questions

What is the IUPAC name of 3-heptan-2-yloxy-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 3-heptan-2-yloxy-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 10066105) is 3-heptan-2-yloxy-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 3-heptan-2-yloxy-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 3-heptan-2-yloxy-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is CCCCCC(C)Oc1cc(O)c2c3c(c(=O)oc2c1)CCC(C)C3.
What is the InChIKey of 3-heptan-2-yloxy-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is AKCRULYJVPXKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-4-5-6-7-14(3)24-15-11-18(22)20-17-10-13(2)8-9-16(17)21(23)25-19(20)12-15/h11-14,22H,4-10H2,1-3H3.
What are the key properties of 3-heptan-2-yloxy-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
3-heptan-2-yloxy-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 344.45 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-2-yloxy-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 10066105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).