10-ethoxy-1,9-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione

C22H32O6 — CID 14193975

IUPAC10-ethoxy-1,9-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
SMILESCCOC1C2=C(C(=O)C(=O)C(C(C)CO)=C2O)C2(C)CCCC(C)(C)C2C1O
InChIInChI=1S/C22H32O6/c1-6-28-19-13-14(17(26)16(25)12(15(13)24)11(2)10-23)22(5)9-7-8-21(3,4)20(22)18(19)27/h11,18-20,23-24,27H,6-10H2,1-5H3
InChIKeyIYJNEYGKQFDWOH-UHFFFAOYSA-N
MW392.49 g/mol
LogP2.49
Rot. Bonds4

About 10-ethoxy-1,9-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione

10-ethoxy-1,9-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione (PubChem CID 14193975) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is 10-ethoxy-1,9-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione.

Molecular Properties

Compound Name10-ethoxy-1,9-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
PubChem CID14193975
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name10-ethoxy-1,9-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
SMILESCCOC1C2=C(C(=O)C(=O)C(C(C)CO)=C2O)C2(C)CCCC(C)(C)C2C1O
InChIInChI=1S/C22H32O6/c1-6-28-19-13-14(17(26)16(25)12(15(13)24)11(2)10-23)22(5)9-7-8-21(3,4)20(22)18(19)27/h11,18-20,23-24,27H,6-10H2,1-5H3
InChIKeyIYJNEYGKQFDWOH-UHFFFAOYSA-N
XLogP2.49
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.49
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'}

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Related Compounds

2-[(4bS,9S,10S)-10-ethoxy-1,9-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate
CID 155459884
(10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl) acetate
CID 73085132
(4bS,8aS,9R)-1-hydroxy-9-(hydroxymethyl)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-3,4-dione
CID 50908345
[(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] (Z)-octadec-9-enoate
CID 10651415
(8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl) octadec-9-enoate
CID 85220085
2-(1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate
CID 162931884
(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
CID 2751795
[(4bS,8aS,9S,10S)-10-acetyloxy-9-hydroxy-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] 4-nitrobenzoate
CID 73350828
4,9-dihydroxy-1-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one
CID 162992044
4,6-dihydroxy-3-(1-hydroxypropan-2-yl)-7,7,10a-trimethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromene-1-carbaldehyde
CID 163112679
[(2S)-2-[(4bS,8aS,10R)-3-acetyloxy-10-hydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl] acetate
CID 162999299
(8-hydroxy-9-methoxy-1,4a-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl acetate
CID 162857157

Frequently Asked Questions

What is the IUPAC name of 10-ethoxy-1,9-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione?
The IUPAC name of 10-ethoxy-1,9-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione (CID 14193975) is 10-ethoxy-1,9-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione.
What is the SMILES notation for 10-ethoxy-1,9-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione?
The canonical SMILES for 10-ethoxy-1,9-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione is CCOC1C2=C(C(=O)C(=O)C(C(C)CO)=C2O)C2(C)CCCC(C)(C)C2C1O.
What is the InChIKey of 10-ethoxy-1,9-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione?
The InChIKey is IYJNEYGKQFDWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O6/c1-6-28-19-13-14(17(26)16(25)12(15(13)24)11(2)10-23)22(5)9-7-8-21(3,4)20(22)18(19)27/h11,18-20,23-24,27H,6-10H2,1-5H3.
What are the key properties of 10-ethoxy-1,9-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione?
10-ethoxy-1,9-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione has a molecular weight of 392.49 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethoxy-1,9-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione is sourced from PubChem (CID 14193975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).