1,9-dihydroxy-2-(2-hydroxypropyl)-10-methoxy-4b,7-dimethyl-8-methylidene-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione

C21H28O6 — CID 163058084

IUPAC1,9-dihydroxy-2-(2-hydroxypropyl)-10-methoxy-4b,7-dimethyl-8-methylidene-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
SMILESC=C1C(C)CCC2(C)C3=C(C(O)=C(CC(C)O)C(=O)C3=O)C(OC)C(O)C12
InChIInChI=1S/C21H28O6/c1-9-6-7-21(4)14(11(9)3)19(26)20(27-5)13-15(21)18(25)17(24)12(16(13)23)8-10(2)22/h9-10,14,19-20,22-23,26H,3,6-8H2,1-2,4-5H3
InChIKeyYOPMLBWMDPUGDC-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.02
Rot. Bonds3

About 1,9-dihydroxy-2-(2-hydroxypropyl)-10-methoxy-4b,7-dimethyl-8-methylidene-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione

1,9-dihydroxy-2-(2-hydroxypropyl)-10-methoxy-4b,7-dimethyl-8-methylidene-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione (PubChem CID 163058084) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is 1,9-dihydroxy-2-(2-hydroxypropyl)-10-methoxy-4b,7-dimethyl-8-methylidene-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione.

Molecular Properties

Compound Name1,9-dihydroxy-2-(2-hydroxypropyl)-10-methoxy-4b,7-dimethyl-8-methylidene-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
PubChem CID163058084
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name1,9-dihydroxy-2-(2-hydroxypropyl)-10-methoxy-4b,7-dimethyl-8-methylidene-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
SMILESC=C1C(C)CCC2(C)C3=C(C(O)=C(CC(C)O)C(=O)C3=O)C(OC)C(O)C12
InChIInChI=1S/C21H28O6/c1-9-6-7-21(4)14(11(9)3)19(26)20(27-5)13-15(21)18(25)17(24)12(16(13)23)8-10(2)22/h9-10,14,19-20,22-23,26H,3,6-8H2,1-2,4-5H3
InChIKeyYOPMLBWMDPUGDC-UHFFFAOYSA-N
XLogP2.02
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,9-dihydroxy-2-(2-hydroxypropyl)-10-methoxy-4b,7-dimethyl-8-methylidene-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione?
The IUPAC name of 1,9-dihydroxy-2-(2-hydroxypropyl)-10-methoxy-4b,7-dimethyl-8-methylidene-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione (CID 163058084) is 1,9-dihydroxy-2-(2-hydroxypropyl)-10-methoxy-4b,7-dimethyl-8-methylidene-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione.
What is the SMILES notation for 1,9-dihydroxy-2-(2-hydroxypropyl)-10-methoxy-4b,7-dimethyl-8-methylidene-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione?
The canonical SMILES for 1,9-dihydroxy-2-(2-hydroxypropyl)-10-methoxy-4b,7-dimethyl-8-methylidene-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione is C=C1C(C)CCC2(C)C3=C(C(O)=C(CC(C)O)C(=O)C3=O)C(OC)C(O)C12.
What is the InChIKey of 1,9-dihydroxy-2-(2-hydroxypropyl)-10-methoxy-4b,7-dimethyl-8-methylidene-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione?
The InChIKey is YOPMLBWMDPUGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6/c1-9-6-7-21(4)14(11(9)3)19(26)20(27-5)13-15(21)18(25)17(24)12(16(13)23)8-10(2)22/h9-10,14,19-20,22-23,26H,3,6-8H2,1-2,4-5H3.
What are the key properties of 1,9-dihydroxy-2-(2-hydroxypropyl)-10-methoxy-4b,7-dimethyl-8-methylidene-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione?
1,9-dihydroxy-2-(2-hydroxypropyl)-10-methoxy-4b,7-dimethyl-8-methylidene-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione has a molecular weight of 376.45 g/mol, XLogP of 2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dihydroxy-2-(2-hydroxypropyl)-10-methoxy-4b,7-dimethyl-8-methylidene-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione is sourced from PubChem (CID 163058084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).