(8S,9R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,8,9-triol

C21H30O4 — CID 172516483

IUPAC(8S,9R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,8,9-triol
SMILESCCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2C[C@@](C)(O)[C@@H](O)C1
InChIInChI=1S/C21H30O4/c1-5-6-7-8-13-9-16(22)19-14-12-21(4,24)18(23)11-15(14)20(2,3)25-17(19)10-13/h9-10,18,22-24H,5-8,11-12H2,1-4H3/t18-,21+/m0/s1
InChIKeyWEVYNIJDEFFKLF-GHTZIAJQSA-N
MW346.47 g/mol
LogP3.96
Rot. Bonds4

About (8S,9R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,8,9-triol

(8S,9R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,8,9-triol (PubChem CID 172516483) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (8S,9R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,8,9-triol.

Molecular Properties

Compound Name(8S,9R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,8,9-triol
PubChem CID172516483
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(8S,9R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,8,9-triol
SMILESCCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2C[C@@](C)(O)[C@@H](O)C1
InChIInChI=1S/C21H30O4/c1-5-6-7-8-13-9-16(22)19-14-12-21(4,24)18(23)11-15(14)20(2,3)25-17(19)10-13/h9-10,18,22-24H,5-8,11-12H2,1-4H3/t18-,21+/m0/s1
InChIKeyWEVYNIJDEFFKLF-GHTZIAJQSA-N
XLogP3.96
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,9R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,8,9-triol with MolForge

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Related Compounds

(9R)-1-hydroxy-6,6-dimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 170915590
6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromene-1,10-diol
CID 145320341
(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;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
(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;1-hydroxy-6,6,9-trimethyl-3-pentyl-8,9-dihydro-7H-benzo[c]chromen-10-one
CID 161372351
2,2,3-trimethyl-4-(2-methylprop-1-enyl)-8-pentyl-5H-1-benzoxepin-6-ol
CID 131983359
9-ethyl-6,6-dimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol
CID 154377540
(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
(6aR,10S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,10-diol
CID 102506268

Frequently Asked Questions

What is the IUPAC name of (8S,9R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,8,9-triol?
The IUPAC name of (8S,9R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,8,9-triol (CID 172516483) is (8S,9R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,8,9-triol.
What is the SMILES notation for (8S,9R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,8,9-triol?
The canonical SMILES for (8S,9R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,8,9-triol is CCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2C[C@@](C)(O)[C@@H](O)C1.
What is the InChIKey of (8S,9R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,8,9-triol?
The InChIKey is WEVYNIJDEFFKLF-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H30O4/c1-5-6-7-8-13-9-16(22)19-14-12-21(4,24)18(23)11-15(14)20(2,3)25-17(19)10-13/h9-10,18,22-24H,5-8,11-12H2,1-4H3/t18-,21+/m0/s1.
What are the key properties of (8S,9R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,8,9-triol?
(8S,9R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,8,9-triol has a molecular weight of 346.47 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,8,9-triol is sourced from PubChem (CID 172516483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).