[(1R,4aS,6S,7R,7aR)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate

C27H42O10 — CID 51694031

IUPAC[(1R,4aS,6S,7R,7aR)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
SMILESCC(=O)O[C@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@H](OC(=O)CC(C)C)[C@H]2[C@@]1(O)COC(=O)CC(C)C
InChIInChI=1S/C27H42O10/c1-15(2)8-22(29)33-12-19-13-34-26(37-24(31)10-17(5)6)25-20(19)11-21(36-18(7)28)27(25,32)14-35-23(30)9-16(3)4/h13,15-17,20-21,25-26,32H,8-12,14H2,1-7H3/t20-,21+,25+,26-,27-/m1/s1
InChIKeyDCZPAFXGNAJXHQ-RTSKGFCRSA-N
MW526.62 g/mol
LogP3.29
Rot. Bonds12

About [(1R,4aS,6S,7R,7aR)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate

[(1R,4aS,6S,7R,7aR)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate (PubChem CID 51694031) has the molecular formula C27H42O10 and a molecular weight of 526.62 g/mol. Its IUPAC name is [(1R,4aS,6S,7R,7aR)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[(1R,4aS,6S,7R,7aR)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
PubChem CID51694031
Molecular FormulaC27H42O10
Molecular Weight526.62 g/mol
Exact Mass526.28
IUPAC Name[(1R,4aS,6S,7R,7aR)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
SMILESCC(=O)O[C@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@H](OC(=O)CC(C)C)[C@H]2[C@@]1(O)COC(=O)CC(C)C
InChIInChI=1S/C27H42O10/c1-15(2)8-22(29)33-12-19-13-34-26(37-24(31)10-17(5)6)25-20(19)11-21(36-18(7)28)27(25,32)14-35-23(30)9-16(3)4/h13,15-17,20-21,25-26,32H,8-12,14H2,1-7H3/t20-,21+,25+,26-,27-/m1/s1
InChIKeyDCZPAFXGNAJXHQ-RTSKGFCRSA-N
XLogP3.29
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,4aS,6S,7R,7aR)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate with MolForge

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Related Compounds

[(1R,4aS,6R,7S,7aR)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
CID 38360934
[(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
CID 12821895
[(1S,4aS,6S,7R,7aR)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
CID 38357620
[(1S,4aS,6S,7R,7aS)-7-hydroxy-4,7-bis(hydroxymethyl)-6-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
CID 11397071
[(1S,4aS,6S,7R,7aS)-6,7-dihydroxy-4-(hydroxymethyl)-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
CID 11225016
[(1S,4aS,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
CID 38349983
[(1S,4aR,6S,7S,7aS)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-7-[[(2S)-3-methyl-2-(3-methylbutanoyloxy)butanoyl]oxymethyl]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate
CID 163102347
[6-acetyloxy-7-(chloromethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
CID 45360368
[(1R,4aR,6R,7S,7aR)-7-hydroxy-4,7-bis(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate
CID 162946825
[(1R,4aR,6R,7S,7aR)-7-hydroxy-4,7-bis(hydroxymethyl)-6-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate
CID 163193415
[(1S,4aS,6S,7R,7aS)-7-hydroxy-4,7-bis(hydroxymethyl)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate
CID 154496942
[(1R,6S,7S,7aR)-4,7-bis(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate
CID 163078635

Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,6S,7R,7aR)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate?
The IUPAC name of [(1R,4aS,6S,7R,7aR)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate (CID 51694031) is [(1R,4aS,6S,7R,7aR)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [(1R,4aS,6S,7R,7aR)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate?
The canonical SMILES for [(1R,4aS,6S,7R,7aR)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate is CC(=O)O[C@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@H](OC(=O)CC(C)C)[C@H]2[C@@]1(O)COC(=O)CC(C)C.
What is the InChIKey of [(1R,4aS,6S,7R,7aR)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate?
The InChIKey is DCZPAFXGNAJXHQ-RTSKGFCRSA-N. The full InChI is InChI=1S/C27H42O10/c1-15(2)8-22(29)33-12-19-13-34-26(37-24(31)10-17(5)6)25-20(19)11-21(36-18(7)28)27(25,32)14-35-23(30)9-16(3)4/h13,15-17,20-21,25-26,32H,8-12,14H2,1-7H3/t20-,21+,25+,26-,27-/m1/s1.
What are the key properties of [(1R,4aS,6S,7R,7aR)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate?
[(1R,4aS,6S,7R,7aR)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate has a molecular weight of 526.62 g/mol, XLogP of 3.29, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,6S,7R,7aR)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 51694031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).