[2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate

C22H36O6 — CID 14756444

IUPAC[2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate
SMILESCC(=O)OC1C(OC(C)(C)C2CCC3(C)CCCC(C)=C3C2)OCC(O)C1O
InChIInChI=1S/C22H36O6/c1-13-7-6-9-22(5)10-8-15(11-16(13)22)21(3,4)28-20-19(27-14(2)23)18(25)17(24)12-26-20/h15,17-20,24-25H,6-12H2,1-5H3
InChIKeyQNWIDTXODBSVCO-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.10
Rot. Bonds4

About [2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate

[2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate (PubChem CID 14756444) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is [2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate
PubChem CID14756444
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name[2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate
SMILESCC(=O)OC1C(OC(C)(C)C2CCC3(C)CCCC(C)=C3C2)OCC(O)C1O
InChIInChI=1S/C22H36O6/c1-13-7-6-9-22(5)10-8-15(11-16(13)22)21(3,4)28-20-19(27-14(2)23)18(25)17(24)12-26-20/h15,17-20,24-25H,6-12H2,1-5H3
InChIKeyQNWIDTXODBSVCO-UHFFFAOYSA-N
XLogP3.10
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4,5-diacetyloxy-6-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]oxan-3-yl] acetate
CID 162816919
[(2R,3R,4S,5S)-4,5-dihydroxy-2-methoxyoxan-3-yl] acetate
CID 14412088
[2-[[8-formyl-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
CID 162846822
[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] acetate
CID 149251667
2-[(2S,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 162970925
methyl 2-[(2S,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 101086251
(4,5-dihydroxy-3-methoxyoxan-2-yl) acetate
CID 146954175
[(3R,4S,5R,6S)-6-[2-[(3S,3aS,5R,7aS)-3-acetyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate
CID 162816906
[(3R,4S,5S,6R)-4-acetyloxy-6-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yloxy]-5-hydroxyoxan-3-yl] acetate
CID 14138824
(4,5-dihydroxy-2-methyloxan-3-yl) acetate
CID 134971555
[(2S,3R,4R,5R,6S)-6-[2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]propan-2-yloxy]-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 102097689
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate
CID 124905075

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate?
The IUPAC name of [2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate (CID 14756444) is [2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate.
What is the SMILES notation for [2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate?
The canonical SMILES for [2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate is CC(=O)OC1C(OC(C)(C)C2CCC3(C)CCCC(C)=C3C2)OCC(O)C1O.
What is the InChIKey of [2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate?
The InChIKey is QNWIDTXODBSVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O6/c1-13-7-6-9-22(5)10-8-15(11-16(13)22)21(3,4)28-20-19(27-14(2)23)18(25)17(24)12-26-20/h15,17-20,24-25H,6-12H2,1-5H3.
What are the key properties of [2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate?
[2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate has a molecular weight of 396.52 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate is sourced from PubChem (CID 14756444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).