(3S)-3-heptyl-3,5,10-trihydroxy-7-methoxy-1,4-dihydrobenzo[g]isochromene-8,9-dione

C21H26O7 — CID 162882925

IUPAC(3S)-3-heptyl-3,5,10-trihydroxy-7-methoxy-1,4-dihydrobenzo[g]isochromene-8,9-dione
SMILESCCCCCCC[C@@]1(O)Cc2c(O)c3c(c(O)c2CO1)C(=O)C(=O)C(OC)=C3
InChIInChI=1S/C21H26O7/c1-3-4-5-6-7-8-21(26)10-13-14(11-28-21)18(23)16-12(17(13)22)9-15(27-2)19(24)20(16)25/h9,22-23,26H,3-8,10-11H2,1-2H3/t21-/m0/s1
InChIKeyHKVXJIPTDPLMRH-NRFANRHFSA-N
MW390.43 g/mol
LogP2.97
Rot. Bonds7

About (3S)-3-heptyl-3,5,10-trihydroxy-7-methoxy-1,4-dihydrobenzo[g]isochromene-8,9-dione

(3S)-3-heptyl-3,5,10-trihydroxy-7-methoxy-1,4-dihydrobenzo[g]isochromene-8,9-dione (PubChem CID 162882925) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is (3S)-3-heptyl-3,5,10-trihydroxy-7-methoxy-1,4-dihydrobenzo[g]isochromene-8,9-dione.

Molecular Properties

Compound Name(3S)-3-heptyl-3,5,10-trihydroxy-7-methoxy-1,4-dihydrobenzo[g]isochromene-8,9-dione
PubChem CID162882925
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name(3S)-3-heptyl-3,5,10-trihydroxy-7-methoxy-1,4-dihydrobenzo[g]isochromene-8,9-dione
SMILESCCCCCCC[C@@]1(O)Cc2c(O)c3c(c(O)c2CO1)C(=O)C(=O)C(OC)=C3
InChIInChI=1S/C21H26O7/c1-3-4-5-6-7-8-21(26)10-13-14(11-28-21)18(23)16-12(17(13)22)9-15(27-2)19(24)20(16)25/h9,22-23,26H,3-8,10-11H2,1-2H3/t21-/m0/s1
InChIKeyHKVXJIPTDPLMRH-NRFANRHFSA-N
XLogP2.97
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-heptyl-3,5,10-trihydroxy-7-methoxy-1,4-dihydrobenzo[g]isochromene-8,9-dione?
The IUPAC name of (3S)-3-heptyl-3,5,10-trihydroxy-7-methoxy-1,4-dihydrobenzo[g]isochromene-8,9-dione (CID 162882925) is (3S)-3-heptyl-3,5,10-trihydroxy-7-methoxy-1,4-dihydrobenzo[g]isochromene-8,9-dione.
What is the SMILES notation for (3S)-3-heptyl-3,5,10-trihydroxy-7-methoxy-1,4-dihydrobenzo[g]isochromene-8,9-dione?
The canonical SMILES for (3S)-3-heptyl-3,5,10-trihydroxy-7-methoxy-1,4-dihydrobenzo[g]isochromene-8,9-dione is CCCCCCC[C@@]1(O)Cc2c(O)c3c(c(O)c2CO1)C(=O)C(=O)C(OC)=C3.
What is the InChIKey of (3S)-3-heptyl-3,5,10-trihydroxy-7-methoxy-1,4-dihydrobenzo[g]isochromene-8,9-dione?
The InChIKey is HKVXJIPTDPLMRH-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26O7/c1-3-4-5-6-7-8-21(26)10-13-14(11-28-21)18(23)16-12(17(13)22)9-15(27-2)19(24)20(16)25/h9,22-23,26H,3-8,10-11H2,1-2H3/t21-/m0/s1.
What are the key properties of (3S)-3-heptyl-3,5,10-trihydroxy-7-methoxy-1,4-dihydrobenzo[g]isochromene-8,9-dione?
(3S)-3-heptyl-3,5,10-trihydroxy-7-methoxy-1,4-dihydrobenzo[g]isochromene-8,9-dione has a molecular weight of 390.43 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-heptyl-3,5,10-trihydroxy-7-methoxy-1,4-dihydrobenzo[g]isochromene-8,9-dione is sourced from PubChem (CID 162882925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).