[1-(3,4-dihydroxy-5-oxooxolan-3-yl)-2-(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl] acetate

C22H34O6 — CID 162973645

IUPAC[1-(3,4-dihydroxy-5-oxooxolan-3-yl)-2-(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl] acetate
SMILESCC(=O)OC(CC1(C)C(C)CC=C2C1CCCC2(C)C)C1(O)COC(=O)C1O
InChIInChI=1S/C22H34O6/c1-13-8-9-15-16(7-6-10-20(15,3)4)21(13,5)11-17(28-14(2)23)22(26)12-27-19(25)18(22)24/h9,13,16-18,24,26H,6-8,10-12H2,1-5H3
InChIKeyQCPWZRPDZHMSDZ-UHFFFAOYSA-N
MW394.51 g/mol
LogP2.76
Rot. Bonds4

About [1-(3,4-dihydroxy-5-oxooxolan-3-yl)-2-(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl] acetate

[1-(3,4-dihydroxy-5-oxooxolan-3-yl)-2-(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl] acetate (PubChem CID 162973645) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is [1-(3,4-dihydroxy-5-oxooxolan-3-yl)-2-(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl] acetate.

Molecular Properties

Compound Name[1-(3,4-dihydroxy-5-oxooxolan-3-yl)-2-(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl] acetate
PubChem CID162973645
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name[1-(3,4-dihydroxy-5-oxooxolan-3-yl)-2-(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl] acetate
SMILESCC(=O)OC(CC1(C)C(C)CC=C2C1CCCC2(C)C)C1(O)COC(=O)C1O
InChIInChI=1S/C22H34O6/c1-13-8-9-15-16(7-6-10-20(15,3)4)21(13,5)11-17(28-14(2)23)22(26)12-27-19(25)18(22)24/h9,13,16-18,24,26H,6-8,10-12H2,1-5H3
InChIKeyQCPWZRPDZHMSDZ-UHFFFAOYSA-N
XLogP2.76
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [1-(3,4-dihydroxy-5-oxooxolan-3-yl)-2-(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl] acetate with MolForge

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Related Compounds

(4S)-3-[(1R)-2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-4-hydroxyoxolan-2-one
CID 44575259
[(3R,4R,5R)-5-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-(chloromethyl)-4-hydroxy-2-oxooxolan-3-yl] acetate
CID 137659890
Brianodin C
CID 24862286
Brianodin B
CID 24862327
Brianodin D
CID 24862328
(3R,3aS,5S,8aR,9aR)-3-hydroxy-3,5,8a-trimethyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
CID 46930145
12S,13S-Hydroxyandrographilide
CID 24879274
12R,13R-Hydroxyandrographilide
CID 24879277
ferupennin F
CID 44567137
9-Deacetylstylatulide lactone
CID 44584194
Briaexcavatolide K
CID 44584762
Briaexcavatolide L
CID 44584763

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydroxy-5-oxooxolan-3-yl)-2-(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl] acetate?
The IUPAC name of [1-(3,4-dihydroxy-5-oxooxolan-3-yl)-2-(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl] acetate (CID 162973645) is [1-(3,4-dihydroxy-5-oxooxolan-3-yl)-2-(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl] acetate.
What is the SMILES notation for [1-(3,4-dihydroxy-5-oxooxolan-3-yl)-2-(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl] acetate?
The canonical SMILES for [1-(3,4-dihydroxy-5-oxooxolan-3-yl)-2-(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl] acetate is CC(=O)OC(CC1(C)C(C)CC=C2C1CCCC2(C)C)C1(O)COC(=O)C1O.
What is the InChIKey of [1-(3,4-dihydroxy-5-oxooxolan-3-yl)-2-(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl] acetate?
The InChIKey is QCPWZRPDZHMSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6/c1-13-8-9-15-16(7-6-10-20(15,3)4)21(13,5)11-17(28-14(2)23)22(26)12-27-19(25)18(22)24/h9,13,16-18,24,26H,6-8,10-12H2,1-5H3.
What are the key properties of [1-(3,4-dihydroxy-5-oxooxolan-3-yl)-2-(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl] acetate?
[1-(3,4-dihydroxy-5-oxooxolan-3-yl)-2-(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl] acetate has a molecular weight of 394.51 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydroxy-5-oxooxolan-3-yl)-2-(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl] acetate is sourced from PubChem (CID 162973645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).