(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one

C31H50O6 — CID 11295339

IUPAC(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one
SMILESC=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](O)C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)CCCC[C@@H](O)[C@@H]1C
InChIInChI=1S/C31H50O6/c1-7-8-13-24(5)31-25(6)27(33)16-11-9-15-22(3)30(36)23(4)18-19-26(32)20-28(34)21(2)14-10-12-17-29(35)37-31/h7-8,10,12-14,17-19,21-28,30-34,36H,1,9,11,15-16,20H2,2-6H3/b13-8-,14-10+,17-12-,19-18-/t21-,22+,23+,24+,25+,26-,27-,28+,30-,31+/m1/s1
InChIKeyCRWXTDHKQZZNHK-DIVQDLRVSA-N
MW518.74 g/mol
LogP4.90
Rot. Bonds3

About (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one

(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one (PubChem CID 11295339) has the molecular formula C31H50O6 and a molecular weight of 518.74 g/mol. Its IUPAC name is (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one.

Molecular Properties

Compound Name(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one
PubChem CID11295339
Molecular FormulaC31H50O6
Molecular Weight518.74 g/mol
Exact Mass518.36
IUPAC Name(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one
SMILESC=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](O)C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)CCCC[C@@H](O)[C@@H]1C
InChIInChI=1S/C31H50O6/c1-7-8-13-24(5)31-25(6)27(33)16-11-9-15-22(3)30(36)23(4)18-19-26(32)20-28(34)21(2)14-10-12-17-29(35)37-31/h7-8,10,12-14,17-19,21-28,30-34,36H,1,9,11,15-16,20H2,2-6H3/b13-8-,14-10+,17-12-,19-18-/t21-,22+,23+,24+,25+,26-,27-,28+,30-,31+/m1/s1
InChIKeyCRWXTDHKQZZNHK-DIVQDLRVSA-N
XLogP4.90
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.74
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one?
The IUPAC name of (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one (CID 11295339) is (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one.
What is the SMILES notation for (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one?
The canonical SMILES for (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one is C=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](O)C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)CCCC[C@@H](O)[C@@H]1C.
What is the InChIKey of (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one?
The InChIKey is CRWXTDHKQZZNHK-DIVQDLRVSA-N. The full InChI is InChI=1S/C31H50O6/c1-7-8-13-24(5)31-25(6)27(33)16-11-9-15-22(3)30(36)23(4)18-19-26(32)20-28(34)21(2)14-10-12-17-29(35)37-31/h7-8,10,12-14,17-19,21-28,30-34,36H,1,9,11,15-16,20H2,2-6H3/b13-8-,14-10+,17-12-,19-18-/t21-,22+,23+,24+,25+,26-,27-,28+,30-,31+/m1/s1.
What are the key properties of (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one?
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one has a molecular weight of 518.74 g/mol, XLogP of 4.90, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one is sourced from PubChem (CID 11295339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).