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

C20H30O4 — CID 73067246

IUPAC2,8-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-benzo[g]azulen-1-one
SMILESCC(C)C1C(O)C(=O)C2=CC3=C(CO)C(O)CCC3(C)CCC21C
InChIInChI=1S/C20H30O4/c1-11(2)16-18(24)17(23)14-9-13-12(10-21)15(22)5-6-19(13,3)7-8-20(14,16)4/h9,11,15-16,18,21-22,24H,5-8,10H2,1-4H3
InChIKeyRVRMCOSMMOFDAU-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.38
Rot. Bonds2

About 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

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 (PubChem CID 73067246) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,8-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-benzo[g]azulen-1-one
PubChem CID73067246
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name2,8-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-benzo[g]azulen-1-one
SMILESCC(C)C1C(O)C(=O)C2=CC3=C(CO)C(O)CCC3(C)CCC21C
InChIInChI=1S/C20H30O4/c1-11(2)16-18(24)17(23)14-9-13-12(10-21)15(22)5-6-19(13,3)7-8-20(14,16)4/h9,11,15-16,18,21-22,24H,5-8,10H2,1-4H3
InChIKeyRVRMCOSMMOFDAU-UHFFFAOYSA-N
XLogP2.38
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
(1aS,4S,5R,5aR,7aR)-4-bromo-5a,7a-dimethyl-5-propan-2-yl-4,5,6,7-tetrahydro-1aH-azuleno[6,7-b]oxiren-3-one
CID 11483796
[(4R,5R,6R,9R,12R)-12-hydroxy-6,9-dimethyl-3,14-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-4-yl] acetate
CID 11984022
9-[2-(2,7-dihydroxy-3a,5a-dimethyl-1,8-dioxo-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[f]azulen-9-yl)ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione
CID 162853559
3-hydroxy-3-methyl-6-propan-2-ylcyclohexane-1,2-dione
CID 12972800
3,4,12-trihydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-14-one
CID 162862061
(2R)-2-(2-hydroxyethyl)-2-methyl-5-propan-2-ylcyclopentan-1-one
CID 71426371
trans-(2S,5S)-2-(2-hydroxyethyl)-2-methyl-5-propan-2-ylcyclopentan-1-one
CID 130909824
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1C(O)C(=O)C2=CC3=C(CO)C(O)CCC3(C)CCC21C.
What is the InChIKey of 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?
The InChIKey is RVRMCOSMMOFDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-11(2)16-18(24)17(23)14-9-13-12(10-21)15(22)5-6-19(13,3)7-8-20(14,16)4/h9,11,15-16,18,21-22,24H,5-8,10H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 334.46 g/mol, XLogP of 2.38, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73067246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).