[(3aR,4S,5S,6Z,10Z,11aS)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (9Z,12E)-octadeca-9,12-dienoate

C38H56O8 — CID 163091971

IUPAC[(3aR,4S,5S,6Z,10Z,11aS)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (9Z,12E)-octadeca-9,12-dienoate
SMILESC=C1C(=O)O[C@H]2/C=C(\CO)CC/C=C(\C=O)[C@H](OC(=O)CCCCCCC/C=C\C/C=C/CCCCC)[C@@H](OC(=O)[C@H](C)CC)[C@H]12
InChIInChI=1S/C38H56O8/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-33(41)45-35-31(27-40)23-21-22-30(26-39)25-32-34(29(4)38(43)44-32)36(35)46-37(42)28(3)6-2/h10-11,13-14,23,25,27-28,32,34-36,39H,4-9,12,15-22,24,26H2,1-3H3/b11-10+,14-13-,30-25-,31-23+/t28-,32+,34-,35+,36+/m1/s1
InChIKeyYNJVOZLZBOSBDI-LOLRTWKWSA-N
MW640.86 g/mol
LogP7.61
Rot. Bonds20

About [(3aR,4S,5S,6Z,10Z,11aS)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (9Z,12E)-octadeca-9,12-dienoate

[(3aR,4S,5S,6Z,10Z,11aS)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (9Z,12E)-octadeca-9,12-dienoate (PubChem CID 163091971) has the molecular formula C38H56O8 and a molecular weight of 640.86 g/mol. Its IUPAC name is [(3aR,4S,5S,6Z,10Z,11aS)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (9Z,12E)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(3aR,4S,5S,6Z,10Z,11aS)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (9Z,12E)-octadeca-9,12-dienoate
PubChem CID163091971
Molecular FormulaC38H56O8
Molecular Weight640.86 g/mol
Exact Mass640.40
IUPAC Name[(3aR,4S,5S,6Z,10Z,11aS)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (9Z,12E)-octadeca-9,12-dienoate
SMILESC=C1C(=O)O[C@H]2/C=C(\CO)CC/C=C(\C=O)[C@H](OC(=O)CCCCCCC/C=C\C/C=C/CCCCC)[C@@H](OC(=O)[C@H](C)CC)[C@H]12
InChIInChI=1S/C38H56O8/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-33(41)45-35-31(27-40)23-21-22-30(26-39)25-32-34(29(4)38(43)44-32)36(35)46-37(42)28(3)6-2/h10-11,13-14,23,25,27-28,32,34-36,39H,4-9,12,15-22,24,26H2,1-3H3/b11-10+,14-13-,30-25-,31-23+/t28-,32+,34-,35+,36+/m1/s1
InChIKeyYNJVOZLZBOSBDI-LOLRTWKWSA-N
XLogP7.61
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.86
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aR,4S,5S,6Z,10Z,11aS)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (9Z,12E)-octadeca-9,12-dienoate with MolForge

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Related Compounds

[10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 3-methylbutanoate
CID 163005600
(3aR,4R,6E,10E,11aR)-10-methyl-4-[(2S)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
CID 163052015
(6E,10E)-6,10-bis(hydroxymethyl)-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 11414390
[(14Z)-6,23-dioxo-1,5-dioxacyclotricos-14-en-3-yl] (E)-octadec-9-enoate
CID 118012572
[(2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 102178563
methyl (2R,3R,7R,8R)-8-hydroxy-7-[(Z)-octadec-9-enoyl]oxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate
CID 177449402
[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-oxopropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146628744
1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 141440294
[(3aS,4S,5S,6E,9Z,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
CID 162969101
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,5S,6Z,10Z,11aS)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (9Z,12E)-octadeca-9,12-dienoate?
The IUPAC name of [(3aR,4S,5S,6Z,10Z,11aS)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (9Z,12E)-octadeca-9,12-dienoate (CID 163091971) is [(3aR,4S,5S,6Z,10Z,11aS)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (9Z,12E)-octadeca-9,12-dienoate.
What is the SMILES notation for [(3aR,4S,5S,6Z,10Z,11aS)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (9Z,12E)-octadeca-9,12-dienoate?
The canonical SMILES for [(3aR,4S,5S,6Z,10Z,11aS)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (9Z,12E)-octadeca-9,12-dienoate is C=C1C(=O)O[C@H]2/C=C(\CO)CC/C=C(\C=O)[C@H](OC(=O)CCCCCCC/C=C\C/C=C/CCCCC)[C@@H](OC(=O)[C@H](C)CC)[C@H]12.
What is the InChIKey of [(3aR,4S,5S,6Z,10Z,11aS)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (9Z,12E)-octadeca-9,12-dienoate?
The InChIKey is YNJVOZLZBOSBDI-LOLRTWKWSA-N. The full InChI is InChI=1S/C38H56O8/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-33(41)45-35-31(27-40)23-21-22-30(26-39)25-32-34(29(4)38(43)44-32)36(35)46-37(42)28(3)6-2/h10-11,13-14,23,25,27-28,32,34-36,39H,4-9,12,15-22,24,26H2,1-3H3/b11-10+,14-13-,30-25-,31-23+/t28-,32+,34-,35+,36+/m1/s1.
What are the key properties of [(3aR,4S,5S,6Z,10Z,11aS)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (9Z,12E)-octadeca-9,12-dienoate?
[(3aR,4S,5S,6Z,10Z,11aS)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (9Z,12E)-octadeca-9,12-dienoate has a molecular weight of 640.86 g/mol, XLogP of 7.61, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,5S,6Z,10Z,11aS)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (9Z,12E)-octadeca-9,12-dienoate is sourced from PubChem (CID 163091971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).