[6-acetyloxy-7-(chloromethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate

C22H33ClO9 — CID 45360368

IUPAC[6-acetyloxy-7-(chloromethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
SMILESCC(=O)OC1CC2(O)C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)CCl
InChIInChI=1S/C22H33ClO9/c1-12(2)6-17(25)29-9-15-10-30-20(32-18(26)7-13(3)4)19-21(15,27)8-16(31-14(5)24)22(19,28)11-23/h10,12-13,16,19-20,27-28H,6-9,11H2,1-5H3
InChIKeySIINIWSNYHUAGD-UHFFFAOYSA-N
MW476.95 g/mol
LogP2.06
Rot. Bonds9

About [6-acetyloxy-7-(chloromethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate

[6-acetyloxy-7-(chloromethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate (PubChem CID 45360368) has the molecular formula C22H33ClO9 and a molecular weight of 476.95 g/mol. Its IUPAC name is [6-acetyloxy-7-(chloromethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[6-acetyloxy-7-(chloromethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
PubChem CID45360368
Molecular FormulaC22H33ClO9
Molecular Weight476.95 g/mol
Exact Mass476.18
IUPAC Name[6-acetyloxy-7-(chloromethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
SMILESCC(=O)OC1CC2(O)C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)CCl
InChIInChI=1S/C22H33ClO9/c1-12(2)6-17(25)29-9-15-10-30-20(32-18(26)7-13(3)4)19-21(15,27)8-16(31-14(5)24)22(19,28)11-23/h10,12-13,16,19-20,27-28H,6-9,11H2,1-5H3
InChIKeySIINIWSNYHUAGD-UHFFFAOYSA-N
XLogP2.06
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.95
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(1S,4aR,6S,7R,7aS)-6-acetyloxy-7-[(3-acetyloxy-3-methylbutanoyl)oxymethyl]-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate
CID 163048307
[(1R,6R,7R,7aR)-4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate
CID 154831452
[(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
[(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,6S,7S,7aS)-7-(chloromethyl)-7-hydroxy-1,6-bis(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-hydroxy-3-methylbutanoate
CID 71545439
[4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-acetyloxy-3-methylbutanoate
CID 78106274
[(1R,6S,7R,7aR)-6-acetyloxy-4-(acetyloxymethyl)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methylbutanoate
CID 162914435
[(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
[(1S,6S,7R)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate
CID 122130058

Frequently Asked Questions

What is the IUPAC name of [6-acetyloxy-7-(chloromethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate?
The IUPAC name of [6-acetyloxy-7-(chloromethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate (CID 45360368) is [6-acetyloxy-7-(chloromethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [6-acetyloxy-7-(chloromethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate?
The canonical SMILES for [6-acetyloxy-7-(chloromethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate is CC(=O)OC1CC2(O)C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)CCl.
What is the InChIKey of [6-acetyloxy-7-(chloromethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate?
The InChIKey is SIINIWSNYHUAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClO9/c1-12(2)6-17(25)29-9-15-10-30-20(32-18(26)7-13(3)4)19-21(15,27)8-16(31-14(5)24)22(19,28)11-23/h10,12-13,16,19-20,27-28H,6-9,11H2,1-5H3.
What are the key properties of [6-acetyloxy-7-(chloromethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate?
[6-acetyloxy-7-(chloromethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate has a molecular weight of 476.95 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-acetyloxy-7-(chloromethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 45360368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).