(2S,3R,3aR,5aR,8S)-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 11702756

IUPAC(2S,3R,3aR,5aR,8S)-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
SMILESCC(C)[C@H]1[C@H](O)C(=O)C2=CC3=C(CO)[C@@H](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/h9,11,15-16,18,21-22,24H,5-8,10H2,1-4H3/t15-,16-,18-,19-,20-/m0/s1
InChIKeyRVRMCOSMMOFDAU-LPBINRMYSA-N
MW334.46 g/mol
LogP2.38
Rot. Bonds2

About (2S,3R,3aR,5aR,8S)-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

(2S,3R,3aR,5aR,8S)-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 11702756) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2S,3R,3aR,5aR,8S)-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 Name(2S,3R,3aR,5aR,8S)-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 CID11702756
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(2S,3R,3aR,5aR,8S)-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
SMILESCC(C)[C@H]1[C@H](O)C(=O)C2=CC3=C(CO)[C@@H](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/h9,11,15-16,18,21-22,24H,5-8,10H2,1-4H3/t15-,16-,18-,19-,20-/m0/s1
InChIKeyRVRMCOSMMOFDAU-LPBINRMYSA-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 (2S,3R,3aR,5aR,8S)-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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Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aR,5aR,8S)-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 (2S,3R,3aR,5aR,8S)-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 11702756) is (2S,3R,3aR,5aR,8S)-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 (2S,3R,3aR,5aR,8S)-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 (2S,3R,3aR,5aR,8S)-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)[C@H]1[C@H](O)C(=O)C2=CC3=C(CO)[C@@H](O)CC[C@@]3(C)CC[C@@]21C.
What is the InChIKey of (2S,3R,3aR,5aR,8S)-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-LPBINRMYSA-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/t15-,16-,18-,19-,20-/m0/s1.
What are the key properties of (2S,3R,3aR,5aR,8S)-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?
(2S,3R,3aR,5aR,8S)-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 (2S,3R,3aR,5aR,8S)-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 11702756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).