[(1S,3S,5R,7aR)-7-(hydroxymethyl)-3,5-dimethoxy-1-(3-methylbutanoyloxy)-1,3,5,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate

C22H34O8 — CID 10971969

IUPAC[(1S,3S,5R,7aR)-7-(hydroxymethyl)-3,5-dimethoxy-1-(3-methylbutanoyloxy)-1,3,5,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
SMILESCO[C@H]1O[C@@H](OC(=O)CC(C)C)[C@@H]2C(CO)=C[C@@H](OC)C2=C1COC(=O)CC(C)C
InChIInChI=1S/C22H34O8/c1-12(2)7-17(24)28-11-15-20-16(26-5)9-14(10-23)19(20)22(30-21(15)27-6)29-18(25)8-13(3)4/h9,12-13,16,19,21-23H,7-8,10-11H2,1-6H3/t16-,19-,21+,22-/m1/s1
InChIKeyLERLQQKAXDNEKW-ZKMOHVOUSA-N
MW426.51 g/mol
LogP2.35
Rot. Bonds10

About [(1S,3S,5R,7aR)-7-(hydroxymethyl)-3,5-dimethoxy-1-(3-methylbutanoyloxy)-1,3,5,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate

[(1S,3S,5R,7aR)-7-(hydroxymethyl)-3,5-dimethoxy-1-(3-methylbutanoyloxy)-1,3,5,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate (PubChem CID 10971969) has the molecular formula C22H34O8 and a molecular weight of 426.51 g/mol. Its IUPAC name is [(1S,3S,5R,7aR)-7-(hydroxymethyl)-3,5-dimethoxy-1-(3-methylbutanoyloxy)-1,3,5,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[(1S,3S,5R,7aR)-7-(hydroxymethyl)-3,5-dimethoxy-1-(3-methylbutanoyloxy)-1,3,5,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
PubChem CID10971969
Molecular FormulaC22H34O8
Molecular Weight426.51 g/mol
Exact Mass426.23
IUPAC Name[(1S,3S,5R,7aR)-7-(hydroxymethyl)-3,5-dimethoxy-1-(3-methylbutanoyloxy)-1,3,5,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
SMILESCO[C@H]1O[C@@H](OC(=O)CC(C)C)[C@@H]2C(CO)=C[C@@H](OC)C2=C1COC(=O)CC(C)C
InChIInChI=1S/C22H34O8/c1-12(2)7-17(24)28-11-15-20-16(26-5)9-14(10-23)19(20)22(30-21(15)27-6)29-18(25)8-13(3)4/h9,12-13,16,19,21-23H,7-8,10-11H2,1-6H3/t16-,19-,21+,22-/m1/s1
InChIKeyLERLQQKAXDNEKW-ZKMOHVOUSA-N
XLogP2.35
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5R,7aR)-7-(hydroxymethyl)-3,5-dimethoxy-1-(3-methylbutanoyloxy)-1,3,5,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate?
The IUPAC name of [(1S,3S,5R,7aR)-7-(hydroxymethyl)-3,5-dimethoxy-1-(3-methylbutanoyloxy)-1,3,5,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate (CID 10971969) is [(1S,3S,5R,7aR)-7-(hydroxymethyl)-3,5-dimethoxy-1-(3-methylbutanoyloxy)-1,3,5,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [(1S,3S,5R,7aR)-7-(hydroxymethyl)-3,5-dimethoxy-1-(3-methylbutanoyloxy)-1,3,5,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate?
The canonical SMILES for [(1S,3S,5R,7aR)-7-(hydroxymethyl)-3,5-dimethoxy-1-(3-methylbutanoyloxy)-1,3,5,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate is CO[C@H]1O[C@@H](OC(=O)CC(C)C)[C@@H]2C(CO)=C[C@@H](OC)C2=C1COC(=O)CC(C)C.
What is the InChIKey of [(1S,3S,5R,7aR)-7-(hydroxymethyl)-3,5-dimethoxy-1-(3-methylbutanoyloxy)-1,3,5,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate?
The InChIKey is LERLQQKAXDNEKW-ZKMOHVOUSA-N. The full InChI is InChI=1S/C22H34O8/c1-12(2)7-17(24)28-11-15-20-16(26-5)9-14(10-23)19(20)22(30-21(15)27-6)29-18(25)8-13(3)4/h9,12-13,16,19,21-23H,7-8,10-11H2,1-6H3/t16-,19-,21+,22-/m1/s1.
What are the key properties of [(1S,3S,5R,7aR)-7-(hydroxymethyl)-3,5-dimethoxy-1-(3-methylbutanoyloxy)-1,3,5,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate?
[(1S,3S,5R,7aR)-7-(hydroxymethyl)-3,5-dimethoxy-1-(3-methylbutanoyloxy)-1,3,5,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate has a molecular weight of 426.51 g/mol, XLogP of 2.35, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5R,7aR)-7-(hydroxymethyl)-3,5-dimethoxy-1-(3-methylbutanoyloxy)-1,3,5,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 10971969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).