(9R)-1-hydroxy-6,6-dimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromene-9-carboxylic acid

C21H28O4 — CID 170915590

IUPAC(9R)-1-hydroxy-6,6-dimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromene-9-carboxylic acid
SMILESCCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2C[C@H](C(=O)O)CC1
InChIInChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-11,14,22H,4-9,12H2,1-3H3,(H,23,24)/t14-/m1/s1
InChIKeyCHBPOZHLOUKXSU-CQSZACIVSA-N
MW344.45 g/mol
LogP4.93
Rot. Bonds5

About (9R)-1-hydroxy-6,6-dimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromene-9-carboxylic acid

(9R)-1-hydroxy-6,6-dimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromene-9-carboxylic acid (PubChem CID 170915590) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (9R)-1-hydroxy-6,6-dimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromene-9-carboxylic acid.

Molecular Properties

Compound Name(9R)-1-hydroxy-6,6-dimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromene-9-carboxylic acid
PubChem CID170915590
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(9R)-1-hydroxy-6,6-dimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromene-9-carboxylic acid
SMILESCCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2C[C@H](C(=O)O)CC1
InChIInChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-11,14,22H,4-9,12H2,1-3H3,(H,23,24)/t14-/m1/s1
InChIKeyCHBPOZHLOUKXSU-CQSZACIVSA-N
XLogP4.93
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (9R)-1-hydroxy-6,6-dimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromene-9-carboxylic acid with MolForge

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Related Compounds

(8S,9R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,8,9-triol
CID 172516483
6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromene-1,10-diol
CID 145320341
(9R)-3-ethyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol
CID 155396490
(5aS,6S,9R,9aR)-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol;3-butyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol
CID 164988401
5,5-dimethyl-8-(3-methyloctyl)-1,2,3,4-tetrahydrochromeno[4,3-c]pyridin-10-ol
CID 70563792
9-ethyl-6,6-dimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol
CID 154377540
(9R)-10-ethoxy-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9-diol
CID 154790906
(9R,10R)-3-butyl-10-ethoxy-6,6,9-trimethyl-8,10-dihydro-7H-benzo[c]chromene-1,9-diol
CID 168765922
(5aS,6S,9R,9aR)-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol;1-hydroxy-6,6,9-trimethyl-3-pentyl-8,9-dihydro-7H-benzo[c]chromen-10-one
CID 161372351
(7-hexyl-4,4-dimethyl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-morpholin-4-ylacetate
CID 21433910
(6aR,10aR)-6,6,9,10a-tetramethyl-3-pentyl-7,8-dihydro-6aH-benzo[c]chromen-1-ol
CID 155591300
(1S,10R)-9,9,13-trimethyl-5-pentyl-8-oxatetracyclo[8.5.0.01,14.02,7]pentadeca-2,4,6,13-tetraen-3-ol
CID 143305828

Frequently Asked Questions

What is the IUPAC name of (9R)-1-hydroxy-6,6-dimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromene-9-carboxylic acid?
The IUPAC name of (9R)-1-hydroxy-6,6-dimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromene-9-carboxylic acid (CID 170915590) is (9R)-1-hydroxy-6,6-dimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromene-9-carboxylic acid.
What is the SMILES notation for (9R)-1-hydroxy-6,6-dimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromene-9-carboxylic acid?
The canonical SMILES for (9R)-1-hydroxy-6,6-dimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromene-9-carboxylic acid is CCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2C[C@H](C(=O)O)CC1.
What is the InChIKey of (9R)-1-hydroxy-6,6-dimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromene-9-carboxylic acid?
The InChIKey is CHBPOZHLOUKXSU-CQSZACIVSA-N. The full InChI is InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-11,14,22H,4-9,12H2,1-3H3,(H,23,24)/t14-/m1/s1.
What are the key properties of (9R)-1-hydroxy-6,6-dimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromene-9-carboxylic acid?
(9R)-1-hydroxy-6,6-dimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromene-9-carboxylic acid has a molecular weight of 344.45 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-1-hydroxy-6,6-dimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromene-9-carboxylic acid is sourced from PubChem (CID 170915590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).