(1S,2S,3R,3aR,5aR)-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 139591296

IUPAC(1S,2S,3R,3aR,5aR)-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
SMILESCC(CO)[C@H]1[C@H](O)[C@@H](O)C2=CC3=C(CO)C(=O)CC[C@@]3(C)CC[C@@]21C
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/t11?,16-,17-,18-,19-,20-/m0/s1
InChIKeyXZPHWDDYNZKGQF-WBACSBQKSA-N
MW350.46 g/mol
LogP1.35
Rot. Bonds3

About (1S,2S,3R,3aR,5aR)-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

(1S,2S,3R,3aR,5aR)-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 139591296) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (1S,2S,3R,3aR,5aR)-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 Name(1S,2S,3R,3aR,5aR)-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 CID139591296
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(1S,2S,3R,3aR,5aR)-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
SMILESCC(CO)[C@H]1[C@H](O)[C@@H](O)C2=CC3=C(CO)C(=O)CC[C@@]3(C)CC[C@@]21C
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/t11?,16-,17-,18-,19-,20-/m0/s1
InChIKeyXZPHWDDYNZKGQF-WBACSBQKSA-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 (1S,2S,3R,3aR,5aR)-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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,3aR,5aR)-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 (1S,2S,3R,3aR,5aR)-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 139591296) is (1S,2S,3R,3aR,5aR)-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 (1S,2S,3R,3aR,5aR)-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 (1S,2S,3R,3aR,5aR)-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)[C@H]1[C@H](O)[C@@H](O)C2=CC3=C(CO)C(=O)CC[C@@]3(C)CC[C@@]21C.
What is the InChIKey of (1S,2S,3R,3aR,5aR)-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-WBACSBQKSA-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/t11?,16-,17-,18-,19-,20-/m0/s1.
What are the key properties of (1S,2S,3R,3aR,5aR)-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?
(1S,2S,3R,3aR,5aR)-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 (1S,2S,3R,3aR,5aR)-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 139591296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).