[(1S,4aS,7S,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate

C24H32O7 — CID 163189090

IUPAC[(1S,4aS,7S,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate
SMILESC=C1CC=C[C@@](C)(OC(C)=O)CC[C@@H]2C(C(=O)/C=C/C(C)(C)O)=CO[C@@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C24H32O7/c1-15-8-7-11-24(6,31-17(3)26)13-9-18-19(20(27)10-12-23(4,5)28)14-29-22(21(15)18)30-16(2)25/h7,10-12,14,18,21-22,28H,1,8-9,13H2,2-6H3/b11-7?,12-10+/t18-,21+,22+,24-/m1/s1
InChIKeyHQKMATXOYCWETH-VZIFCVHTSA-N
MW432.51 g/mol
LogP3.54
Rot. Bonds5

About [(1S,4aS,7S,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate

[(1S,4aS,7S,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate (PubChem CID 163189090) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is [(1S,4aS,7S,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4aS,7S,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate
PubChem CID163189090
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name[(1S,4aS,7S,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate
SMILESC=C1CC=C[C@@](C)(OC(C)=O)CC[C@@H]2C(C(=O)/C=C/C(C)(C)O)=CO[C@@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C24H32O7/c1-15-8-7-11-24(6,31-17(3)26)13-9-18-19(20(27)10-12-23(4,5)28)14-29-22(21(15)18)30-16(2)25/h7,10-12,14,18,21-22,28H,1,8-9,13H2,2-6H3/b11-7?,12-10+/t18-,21+,22+,24-/m1/s1
InChIKeyHQKMATXOYCWETH-VZIFCVHTSA-N
XLogP3.54
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,4aS,7S,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,7S,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate?
The IUPAC name of [(1S,4aS,7S,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate (CID 163189090) is [(1S,4aS,7S,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate.
What is the SMILES notation for [(1S,4aS,7S,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate?
The canonical SMILES for [(1S,4aS,7S,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate is C=C1CC=C[C@@](C)(OC(C)=O)CC[C@@H]2C(C(=O)/C=C/C(C)(C)O)=CO[C@@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(1S,4aS,7S,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate?
The InChIKey is HQKMATXOYCWETH-VZIFCVHTSA-N. The full InChI is InChI=1S/C24H32O7/c1-15-8-7-11-24(6,31-17(3)26)13-9-18-19(20(27)10-12-23(4,5)28)14-29-22(21(15)18)30-16(2)25/h7,10-12,14,18,21-22,28H,1,8-9,13H2,2-6H3/b11-7?,12-10+/t18-,21+,22+,24-/m1/s1.
What are the key properties of [(1S,4aS,7S,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate?
[(1S,4aS,7S,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate has a molecular weight of 432.51 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,7S,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate is sourced from PubChem (CID 163189090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).