potassium 9-[(E)-4-[(3aS,4S,7S,7aR)-7-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoyl]oxynonanoate

C29H47KO8 — CID 169442673

IUPACpotassium 9-[(E)-4-[(3aS,4S,7S,7aR)-7-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoyl]oxynonanoate
SMILESC/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C/C=C/C(C)[C@H](C)O)[C@H]2OC(C)(C)O[C@H]21.[K+]
InChIInChI=1S/C29H48O8.K/c1-20(18-26(33)34-16-11-9-7-6-8-10-15-25(31)32)17-24-28-27(36-29(4,5)37-28)23(19-35-24)14-12-13-21(2)22(3)30;/h12-13,18,21-24,27-28,30H,6-11,14-17,19H2,1-5H3,(H,31,32);/q;+1/p-1/b13-12+,20-18+;/t21?,22-,23-,24-,27+,28-;/m0./s1
InChIKeyFBOINNINYGFFNB-ZBSUFCCGSA-M
MW562.79 g/mol
LogP0.85
Rot. Bonds16

About potassium 9-[(E)-4-[(3aS,4S,7S,7aR)-7-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoyl]oxynonanoate

potassium 9-[(E)-4-[(3aS,4S,7S,7aR)-7-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoyl]oxynonanoate (PubChem CID 169442673) has the molecular formula C29H47KO8 and a molecular weight of 562.79 g/mol. Its IUPAC name is potassium 9-[(E)-4-[(3aS,4S,7S,7aR)-7-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoyl]oxynonanoate.

Molecular Properties

Compound Namepotassium 9-[(E)-4-[(3aS,4S,7S,7aR)-7-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoyl]oxynonanoate
PubChem CID169442673
Molecular FormulaC29H47KO8
Molecular Weight562.79 g/mol
Exact Mass562.29
IUPAC Namepotassium 9-[(E)-4-[(3aS,4S,7S,7aR)-7-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoyl]oxynonanoate
SMILESC/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C/C=C/C(C)[C@H](C)O)[C@H]2OC(C)(C)O[C@H]21.[K+]
InChIInChI=1S/C29H48O8.K/c1-20(18-26(33)34-16-11-9-7-6-8-10-15-25(31)32)17-24-28-27(36-29(4,5)37-28)23(19-35-24)14-12-13-21(2)22(3)30;/h12-13,18,21-24,27-28,30H,6-11,14-17,19H2,1-5H3,(H,31,32);/q;+1/p-1/b13-12+,20-18+;/t21?,22-,23-,24-,27+,28-;/m0./s1
InChIKeyFBOINNINYGFFNB-ZBSUFCCGSA-M
XLogP0.85
TPSA114.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.79
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze potassium 9-[(E)-4-[(3aS,4S,7S,7aR)-7-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoyl]oxynonanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium 9-[(E)-4-[(3aS,4S,7S,7aR)-7-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoyl]oxynonanoate?
The IUPAC name of potassium 9-[(E)-4-[(3aS,4S,7S,7aR)-7-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoyl]oxynonanoate (CID 169442673) is potassium 9-[(E)-4-[(3aS,4S,7S,7aR)-7-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoyl]oxynonanoate.
What is the SMILES notation for potassium 9-[(E)-4-[(3aS,4S,7S,7aR)-7-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoyl]oxynonanoate?
The canonical SMILES for potassium 9-[(E)-4-[(3aS,4S,7S,7aR)-7-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoyl]oxynonanoate is C/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C/C=C/C(C)[C@H](C)O)[C@H]2OC(C)(C)O[C@H]21.[K+].
What is the InChIKey of potassium 9-[(E)-4-[(3aS,4S,7S,7aR)-7-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoyl]oxynonanoate?
The InChIKey is FBOINNINYGFFNB-ZBSUFCCGSA-M. The full InChI is InChI=1S/C29H48O8.K/c1-20(18-26(33)34-16-11-9-7-6-8-10-15-25(31)32)17-24-28-27(36-29(4,5)37-28)23(19-35-24)14-12-13-21(2)22(3)30;/h12-13,18,21-24,27-28,30H,6-11,14-17,19H2,1-5H3,(H,31,32);/q;+1/p-1/b13-12+,20-18+;/t21?,22-,23-,24-,27+,28-;/m0./s1.
What are the key properties of potassium 9-[(E)-4-[(3aS,4S,7S,7aR)-7-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoyl]oxynonanoate?
potassium 9-[(E)-4-[(3aS,4S,7S,7aR)-7-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoyl]oxynonanoate has a molecular weight of 562.79 g/mol, XLogP of 0.85, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 9-[(E)-4-[(3aS,4S,7S,7aR)-7-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoyl]oxynonanoate is sourced from PubChem (CID 169442673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).