(3Z)-3-[(2E)-2-[3-[(3Z,5R,7Z)-8-(benzenesulfonyl)-8-fluoro-5-methylocta-3,7-dien-4-yl]-2-ethyl-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexan-1-ol

C33H45FO3S — CID 142907644

IUPAC(3Z)-3-[(2E)-2-[3-[(3Z,5R,7Z)-8-(benzenesulfonyl)-8-fluoro-5-methylocta-3,7-dien-4-yl]-2-ethyl-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexan-1-ol
SMILESC=C1/C(=C\C=C2/CCCC(C)(/C(=C\CC)[C@H](C)C/C=C(/F)S(=O)(=O)c3ccccc3)C2CC)CCCC1O
InChIInChI=1S/C33H45FO3S/c1-6-13-30(24(3)19-22-32(34)38(36,37)28-16-9-8-10-17-28)33(5)23-12-15-27(29(33)7-2)21-20-26-14-11-18-31(35)25(26)4/h8-10,13,16-17,20-22,24,29,31,35H,4,6-7,11-12,14-15,18-19,23H2,1-3,5H3/b26-20-,27-21+,30-13-,32-22-/t24-,29?,31?,33?/m1/s1
InChIKeyNDIQUJBNNBNYNE-FGEPPODESA-N
MW540.79 g/mol
LogP8.80
Rot. Bonds9

About (3Z)-3-[(2E)-2-[3-[(3Z,5R,7Z)-8-(benzenesulfonyl)-8-fluoro-5-methylocta-3,7-dien-4-yl]-2-ethyl-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexan-1-ol

(3Z)-3-[(2E)-2-[3-[(3Z,5R,7Z)-8-(benzenesulfonyl)-8-fluoro-5-methylocta-3,7-dien-4-yl]-2-ethyl-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexan-1-ol (PubChem CID 142907644) has the molecular formula C33H45FO3S and a molecular weight of 540.79 g/mol. Its IUPAC name is (3Z)-3-[(2E)-2-[3-[(3Z,5R,7Z)-8-(benzenesulfonyl)-8-fluoro-5-methylocta-3,7-dien-4-yl]-2-ethyl-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Name(3Z)-3-[(2E)-2-[3-[(3Z,5R,7Z)-8-(benzenesulfonyl)-8-fluoro-5-methylocta-3,7-dien-4-yl]-2-ethyl-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexan-1-ol
PubChem CID142907644
Molecular FormulaC33H45FO3S
Molecular Weight540.79 g/mol
Exact Mass540.31
IUPAC Name(3Z)-3-[(2E)-2-[3-[(3Z,5R,7Z)-8-(benzenesulfonyl)-8-fluoro-5-methylocta-3,7-dien-4-yl]-2-ethyl-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexan-1-ol
SMILESC=C1/C(=C\C=C2/CCCC(C)(/C(=C\CC)[C@H](C)C/C=C(/F)S(=O)(=O)c3ccccc3)C2CC)CCCC1O
InChIInChI=1S/C33H45FO3S/c1-6-13-30(24(3)19-22-32(34)38(36,37)28-16-9-8-10-17-28)33(5)23-12-15-27(29(33)7-2)21-20-26-14-11-18-31(35)25(26)4/h8-10,13,16-17,20-22,24,29,31,35H,4,6-7,11-12,14-15,18-19,23H2,1-3,5H3/b26-20-,27-21+,30-13-,32-22-/t24-,29?,31?,33?/m1/s1
InChIKeyNDIQUJBNNBNYNE-FGEPPODESA-N
XLogP8.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2E)-2-[3-[(3Z,5R,7Z)-8-(benzenesulfonyl)-8-fluoro-5-methylocta-3,7-dien-4-yl]-2-ethyl-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexan-1-ol?
The IUPAC name of (3Z)-3-[(2E)-2-[3-[(3Z,5R,7Z)-8-(benzenesulfonyl)-8-fluoro-5-methylocta-3,7-dien-4-yl]-2-ethyl-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexan-1-ol (CID 142907644) is (3Z)-3-[(2E)-2-[3-[(3Z,5R,7Z)-8-(benzenesulfonyl)-8-fluoro-5-methylocta-3,7-dien-4-yl]-2-ethyl-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexan-1-ol.
What is the SMILES notation for (3Z)-3-[(2E)-2-[3-[(3Z,5R,7Z)-8-(benzenesulfonyl)-8-fluoro-5-methylocta-3,7-dien-4-yl]-2-ethyl-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexan-1-ol?
The canonical SMILES for (3Z)-3-[(2E)-2-[3-[(3Z,5R,7Z)-8-(benzenesulfonyl)-8-fluoro-5-methylocta-3,7-dien-4-yl]-2-ethyl-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexan-1-ol is C=C1/C(=C\C=C2/CCCC(C)(/C(=C\CC)[C@H](C)C/C=C(/F)S(=O)(=O)c3ccccc3)C2CC)CCCC1O.
What is the InChIKey of (3Z)-3-[(2E)-2-[3-[(3Z,5R,7Z)-8-(benzenesulfonyl)-8-fluoro-5-methylocta-3,7-dien-4-yl]-2-ethyl-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexan-1-ol?
The InChIKey is NDIQUJBNNBNYNE-FGEPPODESA-N. The full InChI is InChI=1S/C33H45FO3S/c1-6-13-30(24(3)19-22-32(34)38(36,37)28-16-9-8-10-17-28)33(5)23-12-15-27(29(33)7-2)21-20-26-14-11-18-31(35)25(26)4/h8-10,13,16-17,20-22,24,29,31,35H,4,6-7,11-12,14-15,18-19,23H2,1-3,5H3/b26-20-,27-21+,30-13-,32-22-/t24-,29?,31?,33?/m1/s1.
What are the key properties of (3Z)-3-[(2E)-2-[3-[(3Z,5R,7Z)-8-(benzenesulfonyl)-8-fluoro-5-methylocta-3,7-dien-4-yl]-2-ethyl-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexan-1-ol?
(3Z)-3-[(2E)-2-[3-[(3Z,5R,7Z)-8-(benzenesulfonyl)-8-fluoro-5-methylocta-3,7-dien-4-yl]-2-ethyl-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexan-1-ol has a molecular weight of 540.79 g/mol, XLogP of 8.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2E)-2-[3-[(3Z,5R,7Z)-8-(benzenesulfonyl)-8-fluoro-5-methylocta-3,7-dien-4-yl]-2-ethyl-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexan-1-ol is sourced from PubChem (CID 142907644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).