(5Z,7Z)-7-cyclohexyl-2-methyl-2-(thiolan-1-ium-1-yl)nona-5,7-dien-3-ol

C20H35OS+ — CID 58205764

IUPAC(5Z,7Z)-7-cyclohexyl-2-methyl-2-(thiolan-1-ium-1-yl)nona-5,7-dien-3-ol
SMILESC/C=C(\C=C/CC(O)C(C)(C)[S+]1CCCC1)C1CCCCC1
InChIInChI=1S/C20H35OS/c1-4-17(18-11-6-5-7-12-18)13-10-14-19(21)20(2,3)22-15-8-9-16-22/h4,10,13,18-19,21H,5-9,11-12,14-16H2,1-3H3/q+1/b13-10-,17-4+
InChIKeyRXMRSASUVWBECS-PJUYNPNVSA-N
MW323.57 g/mol
LogP5.01
Rot. Bonds6

About (5Z,7Z)-7-cyclohexyl-2-methyl-2-(thiolan-1-ium-1-yl)nona-5,7-dien-3-ol

(5Z,7Z)-7-cyclohexyl-2-methyl-2-(thiolan-1-ium-1-yl)nona-5,7-dien-3-ol (PubChem CID 58205764) has the molecular formula C20H35OS+ and a molecular weight of 323.57 g/mol. Its IUPAC name is (5Z,7Z)-7-cyclohexyl-2-methyl-2-(thiolan-1-ium-1-yl)nona-5,7-dien-3-ol.

Molecular Properties

Compound Name(5Z,7Z)-7-cyclohexyl-2-methyl-2-(thiolan-1-ium-1-yl)nona-5,7-dien-3-ol
PubChem CID58205764
Molecular FormulaC20H35OS+
Molecular Weight323.57 g/mol
Exact Mass323.24
IUPAC Name(5Z,7Z)-7-cyclohexyl-2-methyl-2-(thiolan-1-ium-1-yl)nona-5,7-dien-3-ol
SMILESC/C=C(\C=C/CC(O)C(C)(C)[S+]1CCCC1)C1CCCCC1
InChIInChI=1S/C20H35OS/c1-4-17(18-11-6-5-7-12-18)13-10-14-19(21)20(2,3)22-15-8-9-16-22/h4,10,13,18-19,21H,5-9,11-12,14-16H2,1-3H3/q+1/b13-10-,17-4+
InChIKeyRXMRSASUVWBECS-PJUYNPNVSA-N
XLogP5.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.57
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z,7Z)-7-cyclohexyl-2-methyl-2-(thiolan-1-ium-1-yl)nona-5,7-dien-3-ol?
The IUPAC name of (5Z,7Z)-7-cyclohexyl-2-methyl-2-(thiolan-1-ium-1-yl)nona-5,7-dien-3-ol (CID 58205764) is (5Z,7Z)-7-cyclohexyl-2-methyl-2-(thiolan-1-ium-1-yl)nona-5,7-dien-3-ol.
What is the SMILES notation for (5Z,7Z)-7-cyclohexyl-2-methyl-2-(thiolan-1-ium-1-yl)nona-5,7-dien-3-ol?
The canonical SMILES for (5Z,7Z)-7-cyclohexyl-2-methyl-2-(thiolan-1-ium-1-yl)nona-5,7-dien-3-ol is C/C=C(\C=C/CC(O)C(C)(C)[S+]1CCCC1)C1CCCCC1.
What is the InChIKey of (5Z,7Z)-7-cyclohexyl-2-methyl-2-(thiolan-1-ium-1-yl)nona-5,7-dien-3-ol?
The InChIKey is RXMRSASUVWBECS-PJUYNPNVSA-N. The full InChI is InChI=1S/C20H35OS/c1-4-17(18-11-6-5-7-12-18)13-10-14-19(21)20(2,3)22-15-8-9-16-22/h4,10,13,18-19,21H,5-9,11-12,14-16H2,1-3H3/q+1/b13-10-,17-4+.
What are the key properties of (5Z,7Z)-7-cyclohexyl-2-methyl-2-(thiolan-1-ium-1-yl)nona-5,7-dien-3-ol?
(5Z,7Z)-7-cyclohexyl-2-methyl-2-(thiolan-1-ium-1-yl)nona-5,7-dien-3-ol has a molecular weight of 323.57 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7Z)-7-cyclohexyl-2-methyl-2-(thiolan-1-ium-1-yl)nona-5,7-dien-3-ol is sourced from PubChem (CID 58205764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).