1,2-dihydroxy-9-(hydroxymethyl)-3-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one

C20H30O5 — CID 162847299

IUPAC1,2-dihydroxy-9-(hydroxymethyl)-3-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one
SMILESCC(CO)C1C(O)C(O)C2=CC3=C(CO)C(=O)CCC3(C)CCC21C
InChIInChI=1S/C20H30O5/c1-11(9-21)16-18(25)17(24)14-8-13-12(10-22)15(23)4-5-19(13,2)6-7-20(14,16)3/h8,11,16-18,21-22,24-25H,4-7,9-10H2,1-3H3
InChIKeyXZPHWDDYNZKGQF-UHFFFAOYSA-N
MW350.46 g/mol
LogP1.35
Rot. Bonds3

About 1,2-dihydroxy-9-(hydroxymethyl)-3-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one

1,2-dihydroxy-9-(hydroxymethyl)-3-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one (PubChem CID 162847299) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1,2-dihydroxy-9-(hydroxymethyl)-3-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one.

Molecular Properties

Compound Name1,2-dihydroxy-9-(hydroxymethyl)-3-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one
PubChem CID162847299
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name1,2-dihydroxy-9-(hydroxymethyl)-3-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one
SMILESCC(CO)C1C(O)C(O)C2=CC3=C(CO)C(=O)CCC3(C)CCC21C
InChIInChI=1S/C20H30O5/c1-11(9-21)16-18(25)17(24)14-8-13-12(10-22)15(23)4-5-19(13,2)6-7-20(14,16)3/h8,11,16-18,21-22,24-25H,4-7,9-10H2,1-3H3
InChIKeyXZPHWDDYNZKGQF-UHFFFAOYSA-N
XLogP1.35
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1,2-dihydroxy-9-(hydroxymethyl)-3-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,8-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-benzo[g]azulen-1-one
CID 73067246
(3aS,5aR,9R,10aS)-9-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydrocyclohepta[e]indene-2,6-dione
CID 163075814
(2S)-2-[(1R,7aR)-7a-methyl-1,2,3,5,6,7-hexahydroinden-1-yl]propan-1-ol
CID 11850746
1-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
CID 14525335
(2R,8R,9S,10S,13S,14S)-2-hydroxy-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 14779106
(10R,13S)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 117066105
(10R,13S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59962660
(8S,9S,10R,13R,14S,17R)-7-hydroxy-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 69132291
(3S,4R,5R,6R,9R,12S)-3,4,12-trihydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-14-one
CID 62707591
(4S,5R,6R,9S)-4-hydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-diene-3,14-dione
CID 53348461
(7R,8R,8aS)-7-hydroxy-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one
CID 73212332
acetic acid;(8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 86745918

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxy-9-(hydroxymethyl)-3-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one?
The IUPAC name of 1,2-dihydroxy-9-(hydroxymethyl)-3-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one (CID 162847299) is 1,2-dihydroxy-9-(hydroxymethyl)-3-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one.
What is the SMILES notation for 1,2-dihydroxy-9-(hydroxymethyl)-3-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one?
The canonical SMILES for 1,2-dihydroxy-9-(hydroxymethyl)-3-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one is CC(CO)C1C(O)C(O)C2=CC3=C(CO)C(=O)CCC3(C)CCC21C.
What is the InChIKey of 1,2-dihydroxy-9-(hydroxymethyl)-3-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one?
The InChIKey is XZPHWDDYNZKGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-11(9-21)16-18(25)17(24)14-8-13-12(10-22)15(23)4-5-19(13,2)6-7-20(14,16)3/h8,11,16-18,21-22,24-25H,4-7,9-10H2,1-3H3.
What are the key properties of 1,2-dihydroxy-9-(hydroxymethyl)-3-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one?
1,2-dihydroxy-9-(hydroxymethyl)-3-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one has a molecular weight of 350.46 g/mol, XLogP of 1.35, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxy-9-(hydroxymethyl)-3-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one is sourced from PubChem (CID 162847299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).