[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

C26H40O8 — CID 162816919

IUPAC[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
SMILESC=C1CCCC2(C)CCC(C(C)(C)OC3OCC(OC(C)=O)C(OC(C)=O)C3OC(C)=O)CC12
InChIInChI=1S/C26H40O8/c1-15-9-8-11-26(7)12-10-19(13-20(15)26)25(5,6)34-24-23(33-18(4)29)22(32-17(3)28)21(14-30-24)31-16(2)27/h19-24H,1,8-14H2,2-7H3
InChIKeyXOSSQCKBQAOHEZ-UHFFFAOYSA-N
MW480.60 g/mol
LogP4.10
Rot. Bonds6

About [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

[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 (PubChem CID 162816919) has the molecular formula C26H40O8 and a molecular weight of 480.60 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162816919
Molecular FormulaC26H40O8
Molecular Weight480.60 g/mol
Exact Mass480.27
IUPAC Name[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
SMILESC=C1CCCC2(C)CCC(C(C)(C)OC3OCC(OC(C)=O)C(OC(C)=O)C3OC(C)=O)CC12
InChIInChI=1S/C26H40O8/c1-15-9-8-11-26(7)12-10-19(13-20(15)26)25(5,6)34-24-23(33-18(4)29)22(32-17(3)28)21(14-30-24)31-16(2)27/h19-24H,1,8-14H2,2-7H3
InChIKeyXOSSQCKBQAOHEZ-UHFFFAOYSA-N
XLogP4.10
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] 2-methylbut-2-enoate
CID 75212563
[2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-2-methylbut-2-enoate
CID 46705492
[(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
[2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] 3-methylpent-2-enoate
CID 72605583
[(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
[2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate
CID 162931108
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 10951584
[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
2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 162957392
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
CID 139488832
2-[(2R,4aS,8aR)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-en-1-ol
CID 162929374

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C1CCCC2(C)CCC(C(C)(C)OC3OCC(OC(C)=O)C(OC(C)=O)C3OC(C)=O)CC12.
What is the InChIKey of [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?
The InChIKey is XOSSQCKBQAOHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O8/c1-15-9-8-11-26(7)12-10-19(13-20(15)26)25(5,6)34-24-23(33-18(4)29)22(32-17(3)28)21(14-30-24)31-16(2)27/h19-24H,1,8-14H2,2-7H3.
What are the key properties of [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?
[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 has a molecular weight of 480.60 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162816919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).