(9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one

C40H70O10 — CID 21023947

IUPAC(9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one
SMILESCCOC(C)OC1CCC(C)(OC(C)OCC)C(O)/C=C/C(C)C(/C(C)=C/C=C/C(C)CC2OC2C(C)C(CC)OC(C)OCC)OC(=O)C1
InChIInChI=1S/C40H70O10/c1-13-34(47-31(10)44-15-3)29(8)39-35(48-39)24-26(5)18-17-19-27(6)38-28(7)20-21-36(41)40(12,50-32(11)45-16-4)23-22-33(25-37(42)49-38)46-30(9)43-14-2/h17-21,26,28-36,38-39,41H,13-16,22-25H2,1-12H3/b18-17+,21-20+,27-19+
InChIKeyNOSSOUCSSDMZET-OHRYUNQISA-N
MW710.99 g/mol
LogP7.67
Rot. Bonds20

About (9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one

(9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one (PubChem CID 21023947) has the molecular formula C40H70O10 and a molecular weight of 710.99 g/mol. Its IUPAC name is (9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one
PubChem CID21023947
Molecular FormulaC40H70O10
Molecular Weight710.99 g/mol
Exact Mass710.50
IUPAC Name(9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one
SMILESCCOC(C)OC1CCC(C)(OC(C)OCC)C(O)/C=C/C(C)C(/C(C)=C/C=C/C(C)CC2OC2C(C)C(CC)OC(C)OCC)OC(=O)C1
InChIInChI=1S/C40H70O10/c1-13-34(47-31(10)44-15-3)29(8)39-35(48-39)24-26(5)18-17-19-27(6)38-28(7)20-21-36(41)40(12,50-32(11)45-16-4)23-22-33(25-37(42)49-38)46-30(9)43-14-2/h17-21,26,28-36,38-39,41H,13-16,22-25H2,1-12H3/b18-17+,21-20+,27-19+
InChIKeyNOSSOUCSSDMZET-OHRYUNQISA-N
XLogP7.67
TPSA114.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.99
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The IUPAC name of (9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one (CID 21023947) is (9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one is CCOC(C)OC1CCC(C)(OC(C)OCC)C(O)/C=C/C(C)C(/C(C)=C/C=C/C(C)CC2OC2C(C)C(CC)OC(C)OCC)OC(=O)C1.
What is the InChIKey of (9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The InChIKey is NOSSOUCSSDMZET-OHRYUNQISA-N. The full InChI is InChI=1S/C40H70O10/c1-13-34(47-31(10)44-15-3)29(8)39-35(48-39)24-26(5)18-17-19-27(6)38-28(7)20-21-36(41)40(12,50-32(11)45-16-4)23-22-33(25-37(42)49-38)46-30(9)43-14-2/h17-21,26,28-36,38-39,41H,13-16,22-25H2,1-12H3/b18-17+,21-20+,27-19+.
What are the key properties of (9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
(9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one has a molecular weight of 710.99 g/mol, XLogP of 7.67, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 21023947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).