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

C20H30O4 — CID 59052608

IUPAC(1S,2R,3R,3aR,5aR)-1,2-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one
SMILESCC(C)[C@H]1[C@@H](O)[C@@H](O)C2=CC3=C(CO)C(=O)CC[C@@]3(C)CC[C@@]21C
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/h9,11,16-18,21,23-24H,5-8,10H2,1-4H3/t16-,17-,18+,19-,20-/m0/s1
InChIKeyOTUPIQJUQWGDQX-KNJMJIDISA-N
MW334.46 g/mol
LogP2.38
Rot. Bonds2

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

(1S,2R,3R,3aR,5aR)-1,2-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one (PubChem CID 59052608) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,2R,3R,3aR,5aR)-1,2-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one.

Molecular Properties

Compound Name(1S,2R,3R,3aR,5aR)-1,2-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one
PubChem CID59052608
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1S,2R,3R,3aR,5aR)-1,2-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one
SMILESCC(C)[C@H]1[C@@H](O)[C@@H](O)C2=CC3=C(CO)C(=O)CC[C@@]3(C)CC[C@@]21C
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/h9,11,16-18,21,23-24H,5-8,10H2,1-4H3/t16-,17-,18+,19-,20-/m0/s1
InChIKeyOTUPIQJUQWGDQX-KNJMJIDISA-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 (1S,2R,3R,3aR,5aR)-1,2-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-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,2R,3R,3aR,5aR)-1,2-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one?
The IUPAC name of (1S,2R,3R,3aR,5aR)-1,2-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one (CID 59052608) is (1S,2R,3R,3aR,5aR)-1,2-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one.
What is the SMILES notation for (1S,2R,3R,3aR,5aR)-1,2-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one?
The canonical SMILES for (1S,2R,3R,3aR,5aR)-1,2-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one is CC(C)[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,2R,3R,3aR,5aR)-1,2-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one?
The InChIKey is OTUPIQJUQWGDQX-KNJMJIDISA-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/h9,11,16-18,21,23-24H,5-8,10H2,1-4H3/t16-,17-,18+,19-,20-/m0/s1.
What are the key properties of (1S,2R,3R,3aR,5aR)-1,2-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one?
(1S,2R,3R,3aR,5aR)-1,2-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-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 (1S,2R,3R,3aR,5aR)-1,2-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one is sourced from PubChem (CID 59052608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).