(3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene

C27H39FO3 — CID 145121898

IUPAC(3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene
SMILESC=C(/C=C(/CCOC)C(=C)C(=C)/C(F)=C\C(=C)[C@@]1(C)C=CC(C)C1)OC.C=CC.C=O
InChIInChI=1S/C23H31FO2.C3H6.CH2O/c1-16-9-11-23(6,15-16)17(2)13-22(24)20(5)19(4)21(10-12-25-7)14-18(3)26-8;1-3-2;1-2/h9,11,13-14,16H,2-5,10,12,15H2,1,6-8H3;3H,1H2,2H3;1H2/b21-14-,22-13+;;/t16?,23-;;/m0../s1
InChIKeyFHIRAKRURDAULT-UKVMNYTOSA-N
MW430.60 g/mol
LogP7.24
Rot. Bonds10

About (3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene

(3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene (PubChem CID 145121898) has the molecular formula C27H39FO3 and a molecular weight of 430.60 g/mol. Its IUPAC name is (3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene.

Molecular Properties

Compound Name(3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene
PubChem CID145121898
Molecular FormulaC27H39FO3
Molecular Weight430.60 g/mol
Exact Mass430.29
IUPAC Name(3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene
SMILESC=C(/C=C(/CCOC)C(=C)C(=C)/C(F)=C\C(=C)[C@@]1(C)C=CC(C)C1)OC.C=CC.C=O
InChIInChI=1S/C23H31FO2.C3H6.CH2O/c1-16-9-11-23(6,15-16)17(2)13-22(24)20(5)19(4)21(10-12-25-7)14-18(3)26-8;1-3-2;1-2/h9,11,13-14,16H,2-5,10,12,15H2,1,6-8H3;3H,1H2,2H3;1H2/b21-14-,22-13+;;/t16?,23-;;/m0../s1
InChIKeyFHIRAKRURDAULT-UKVMNYTOSA-N
XLogP7.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.60
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene?
The IUPAC name of (3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene (CID 145121898) is (3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene.
What is the SMILES notation for (3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene?
The canonical SMILES for (3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene is C=C(/C=C(/CCOC)C(=C)C(=C)/C(F)=C\C(=C)[C@@]1(C)C=CC(C)C1)OC.C=CC.C=O.
What is the InChIKey of (3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene?
The InChIKey is FHIRAKRURDAULT-UKVMNYTOSA-N. The full InChI is InChI=1S/C23H31FO2.C3H6.CH2O/c1-16-9-11-23(6,15-16)17(2)13-22(24)20(5)19(4)21(10-12-25-7)14-18(3)26-8;1-3-2;1-2/h9,11,13-14,16H,2-5,10,12,15H2,1,6-8H3;3H,1H2,2H3;1H2/b21-14-,22-13+;;/t16?,23-;;/m0../s1.
What are the key properties of (3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene?
(3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene has a molecular weight of 430.60 g/mol, XLogP of 7.24, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene is sourced from PubChem (CID 145121898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).