[2-(acetyloxymethyl)-3,5-dihydroxy-6-[(5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl)oxy]oxan-4-yl] 2-methylbut-2-enoate

C28H44O9 — CID 162863505

IUPAC[2-(acetyloxymethyl)-3,5-dihydroxy-6-[(5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl)oxy]oxan-4-yl] 2-methylbut-2-enoate
SMILESC=C1CCC(O)C2(C)CCC(C(C)C)C(OC3OC(COC(C)=O)C(O)C(OC(=O)C(C)=CC)C3O)C12
InChIInChI=1S/C28H44O9/c1-8-15(4)26(33)36-25-22(31)19(13-34-17(6)29)35-27(23(25)32)37-24-18(14(2)3)11-12-28(7)20(30)10-9-16(5)21(24)28/h8,14,18-25,27,30-32H,5,9-13H2,1-4,6-7H3
InChIKeyDFJUSHOWLUVVKC-UHFFFAOYSA-N
MW524.65 g/mol
LogP2.66
Rot. Bonds7

About [2-(acetyloxymethyl)-3,5-dihydroxy-6-[(5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl)oxy]oxan-4-yl] 2-methylbut-2-enoate

[2-(acetyloxymethyl)-3,5-dihydroxy-6-[(5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl)oxy]oxan-4-yl] 2-methylbut-2-enoate (PubChem CID 162863505) has the molecular formula C28H44O9 and a molecular weight of 524.65 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-3,5-dihydroxy-6-[(5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl)oxy]oxan-4-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-3,5-dihydroxy-6-[(5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl)oxy]oxan-4-yl] 2-methylbut-2-enoate
PubChem CID162863505
Molecular FormulaC28H44O9
Molecular Weight524.65 g/mol
Exact Mass524.30
IUPAC Name[2-(acetyloxymethyl)-3,5-dihydroxy-6-[(5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl)oxy]oxan-4-yl] 2-methylbut-2-enoate
SMILESC=C1CCC(O)C2(C)CCC(C(C)C)C(OC3OC(COC(C)=O)C(O)C(OC(=O)C(C)=CC)C3O)C12
InChIInChI=1S/C28H44O9/c1-8-15(4)26(33)36-25-22(31)19(13-34-17(6)29)35-27(23(25)32)37-24-18(14(2)3)11-12-28(7)20(30)10-9-16(5)21(24)28/h8,14,18-25,27,30-32H,5,9-13H2,1-4,6-7H3
InChIKeyDFJUSHOWLUVVKC-UHFFFAOYSA-N
XLogP2.66
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.65
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-(acetyloxymethyl)-3,5-dihydroxy-6-[(5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl)oxy]oxan-4-yl] 2-methylbut-2-enoate with MolForge

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Related Compounds

2-[(5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14164915
[(2S,3R,4R,5S,6S)-5-[(2R,3S,4S,5S,6S)-4-acetyloxy-3-hydroxy-6-(hydroxymethyl)-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-6-(hydroxymethyl)-5-[(E)-2-methylbut-2-enoyl]oxy-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-6-[[(E)-2-methylbut-2-enoyl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl (E)-2-methylbut-2-enoate
CID 71473521
[3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(2-methylbut-2-enoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbut-2-enoate
CID 75110834
[(1S,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate
CID 10582528
ethyl 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
CID 10924365
[6-[3,4-dihydroxy-5-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-3-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbut-2-enoate
CID 156602822
(3R)-5-[[(1S,3S,4R,4aR,8S,8aS)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 155522951
[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 102086986
[6-[5-acetyloxy-4-hydroxy-2-(2-methylpropoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 118603906
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 72713221
[(1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]methyl acetate
CID 11337006
[(3S,6S)-6-[(2R,5S)-6-(acetyloxymethyl)-4,5-dihydroxy-2-propan-2-yloxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 174148563

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-3,5-dihydroxy-6-[(5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl)oxy]oxan-4-yl] 2-methylbut-2-enoate?
The IUPAC name of [2-(acetyloxymethyl)-3,5-dihydroxy-6-[(5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl)oxy]oxan-4-yl] 2-methylbut-2-enoate (CID 162863505) is [2-(acetyloxymethyl)-3,5-dihydroxy-6-[(5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl)oxy]oxan-4-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [2-(acetyloxymethyl)-3,5-dihydroxy-6-[(5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl)oxy]oxan-4-yl] 2-methylbut-2-enoate?
The canonical SMILES for [2-(acetyloxymethyl)-3,5-dihydroxy-6-[(5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl)oxy]oxan-4-yl] 2-methylbut-2-enoate is C=C1CCC(O)C2(C)CCC(C(C)C)C(OC3OC(COC(C)=O)C(O)C(OC(=O)C(C)=CC)C3O)C12.
What is the InChIKey of [2-(acetyloxymethyl)-3,5-dihydroxy-6-[(5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl)oxy]oxan-4-yl] 2-methylbut-2-enoate?
The InChIKey is DFJUSHOWLUVVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O9/c1-8-15(4)26(33)36-25-22(31)19(13-34-17(6)29)35-27(23(25)32)37-24-18(14(2)3)11-12-28(7)20(30)10-9-16(5)21(24)28/h8,14,18-25,27,30-32H,5,9-13H2,1-4,6-7H3.
What are the key properties of [2-(acetyloxymethyl)-3,5-dihydroxy-6-[(5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl)oxy]oxan-4-yl] 2-methylbut-2-enoate?
[2-(acetyloxymethyl)-3,5-dihydroxy-6-[(5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl)oxy]oxan-4-yl] 2-methylbut-2-enoate has a molecular weight of 524.65 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-3,5-dihydroxy-6-[(5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl)oxy]oxan-4-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 162863505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).