[(1S,6S,7R,7aS)-7-hydroxy-6-(3-methylbutanoyloxy)-4,7-bis(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-hydroxy-3-methylbutanoate

C30H46O11 — CID 24763411

IUPAC[(1S,6S,7R,7aS)-7-hydroxy-6-(3-methylbutanoyloxy)-4,7-bis(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-hydroxy-3-methylbutanoate
SMILESCC(C)CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)(C)O)[C@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]2(O)COC(=O)CC(C)C
InChIInChI=1S/C30H46O11/c1-17(2)9-23(31)37-14-20-15-38-28(41-26(34)13-29(7,8)35)27-21(20)12-22(40-25(33)11-19(5)6)30(27,36)16-39-24(32)10-18(3)4/h12,15,17-19,22,27-28,35-36H,9-11,13-14,16H2,1-8H3/t22-,27+,28-,30+/m0/s1
InChIKeyICBGXYZZSDQEAW-CEVPYIJPSA-N
MW582.69 g/mol
LogP3.35
Rot. Bonds14

About [(1S,6S,7R,7aS)-7-hydroxy-6-(3-methylbutanoyloxy)-4,7-bis(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-hydroxy-3-methylbutanoate

[(1S,6S,7R,7aS)-7-hydroxy-6-(3-methylbutanoyloxy)-4,7-bis(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-hydroxy-3-methylbutanoate (PubChem CID 24763411) has the molecular formula C30H46O11 and a molecular weight of 582.69 g/mol. Its IUPAC name is [(1S,6S,7R,7aS)-7-hydroxy-6-(3-methylbutanoyloxy)-4,7-bis(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Name[(1S,6S,7R,7aS)-7-hydroxy-6-(3-methylbutanoyloxy)-4,7-bis(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-hydroxy-3-methylbutanoate
PubChem CID24763411
Molecular FormulaC30H46O11
Molecular Weight582.69 g/mol
Exact Mass582.30
IUPAC Name[(1S,6S,7R,7aS)-7-hydroxy-6-(3-methylbutanoyloxy)-4,7-bis(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-hydroxy-3-methylbutanoate
SMILESCC(C)CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)(C)O)[C@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]2(O)COC(=O)CC(C)C
InChIInChI=1S/C30H46O11/c1-17(2)9-23(31)37-14-20-15-38-28(41-26(34)13-29(7,8)35)27-21(20)12-22(40-25(33)11-19(5)6)30(27,36)16-39-24(32)10-18(3)4/h12,15,17-19,22,27-28,35-36H,9-11,13-14,16H2,1-8H3/t22-,27+,28-,30+/m0/s1
InChIKeyICBGXYZZSDQEAW-CEVPYIJPSA-N
XLogP3.35
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.69
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7R,7aS)-7-hydroxy-6-(3-methylbutanoyloxy)-4,7-bis(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-hydroxy-3-methylbutanoate?
The IUPAC name of [(1S,6S,7R,7aS)-7-hydroxy-6-(3-methylbutanoyloxy)-4,7-bis(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-hydroxy-3-methylbutanoate (CID 24763411) is [(1S,6S,7R,7aS)-7-hydroxy-6-(3-methylbutanoyloxy)-4,7-bis(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-hydroxy-3-methylbutanoate.
What is the SMILES notation for [(1S,6S,7R,7aS)-7-hydroxy-6-(3-methylbutanoyloxy)-4,7-bis(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-hydroxy-3-methylbutanoate?
The canonical SMILES for [(1S,6S,7R,7aS)-7-hydroxy-6-(3-methylbutanoyloxy)-4,7-bis(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-hydroxy-3-methylbutanoate is CC(C)CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)(C)O)[C@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]2(O)COC(=O)CC(C)C.
What is the InChIKey of [(1S,6S,7R,7aS)-7-hydroxy-6-(3-methylbutanoyloxy)-4,7-bis(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-hydroxy-3-methylbutanoate?
The InChIKey is ICBGXYZZSDQEAW-CEVPYIJPSA-N. The full InChI is InChI=1S/C30H46O11/c1-17(2)9-23(31)37-14-20-15-38-28(41-26(34)13-29(7,8)35)27-21(20)12-22(40-25(33)11-19(5)6)30(27,36)16-39-24(32)10-18(3)4/h12,15,17-19,22,27-28,35-36H,9-11,13-14,16H2,1-8H3/t22-,27+,28-,30+/m0/s1.
What are the key properties of [(1S,6S,7R,7aS)-7-hydroxy-6-(3-methylbutanoyloxy)-4,7-bis(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-hydroxy-3-methylbutanoate?
[(1S,6S,7R,7aS)-7-hydroxy-6-(3-methylbutanoyloxy)-4,7-bis(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-hydroxy-3-methylbutanoate has a molecular weight of 582.69 g/mol, XLogP of 3.35, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7R,7aS)-7-hydroxy-6-(3-methylbutanoyloxy)-4,7-bis(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 24763411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).