(7R)-10-ethenyl-11-ethyl-11-methyltetracyclo[10.2.0.02,5.03,14]tetradecane-7-thiol

C19H30S — CID 174045718

IUPAC(7R)-10-ethenyl-11-ethyl-11-methyltetracyclo[10.2.0.02,5.03,14]tetradecane-7-thiol
SMILESC=CC1CC[C@@H](S)CC2CC3C4CC(C4C23)C1(C)CC
InChIInChI=1S/C19H30S/c1-4-12-6-7-13(20)8-11-9-14-15-10-16(18(15)17(11)14)19(12,3)5-2/h4,11-18,20H,1,5-10H2,2-3H3/t11?,12?,13-,14?,15?,16?,17?,18?,19?/m1/s1
InChIKeyAAIQCXFDASLYRM-DXZGVAIMSA-N
MW290.52 g/mol
LogP5.21
Rot. Bonds2

About (7R)-10-ethenyl-11-ethyl-11-methyltetracyclo[10.2.0.02,5.03,14]tetradecane-7-thiol

(7R)-10-ethenyl-11-ethyl-11-methyltetracyclo[10.2.0.02,5.03,14]tetradecane-7-thiol (PubChem CID 174045718) has the molecular formula C19H30S and a molecular weight of 290.52 g/mol. Its IUPAC name is (7R)-10-ethenyl-11-ethyl-11-methyltetracyclo[10.2.0.02,5.03,14]tetradecane-7-thiol.

Molecular Properties

Compound Name(7R)-10-ethenyl-11-ethyl-11-methyltetracyclo[10.2.0.02,5.03,14]tetradecane-7-thiol
PubChem CID174045718
Molecular FormulaC19H30S
Molecular Weight290.52 g/mol
Exact Mass290.21
IUPAC Name(7R)-10-ethenyl-11-ethyl-11-methyltetracyclo[10.2.0.02,5.03,14]tetradecane-7-thiol
SMILESC=CC1CC[C@@H](S)CC2CC3C4CC(C4C23)C1(C)CC
InChIInChI=1S/C19H30S/c1-4-12-6-7-13(20)8-11-9-14-15-10-16(18(15)17(11)14)19(12,3)5-2/h4,11-18,20H,1,5-10H2,2-3H3/t11?,12?,13-,14?,15?,16?,17?,18?,19?/m1/s1
InChIKeyAAIQCXFDASLYRM-DXZGVAIMSA-N
XLogP5.21
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.52
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7R)-10-ethenyl-11-ethyl-11-methyltetracyclo[10.2.0.02,5.03,14]tetradecane-7-thiol?
The IUPAC name of (7R)-10-ethenyl-11-ethyl-11-methyltetracyclo[10.2.0.02,5.03,14]tetradecane-7-thiol (CID 174045718) is (7R)-10-ethenyl-11-ethyl-11-methyltetracyclo[10.2.0.02,5.03,14]tetradecane-7-thiol.
What is the SMILES notation for (7R)-10-ethenyl-11-ethyl-11-methyltetracyclo[10.2.0.02,5.03,14]tetradecane-7-thiol?
The canonical SMILES for (7R)-10-ethenyl-11-ethyl-11-methyltetracyclo[10.2.0.02,5.03,14]tetradecane-7-thiol is C=CC1CC[C@@H](S)CC2CC3C4CC(C4C23)C1(C)CC.
What is the InChIKey of (7R)-10-ethenyl-11-ethyl-11-methyltetracyclo[10.2.0.02,5.03,14]tetradecane-7-thiol?
The InChIKey is AAIQCXFDASLYRM-DXZGVAIMSA-N. The full InChI is InChI=1S/C19H30S/c1-4-12-6-7-13(20)8-11-9-14-15-10-16(18(15)17(11)14)19(12,3)5-2/h4,11-18,20H,1,5-10H2,2-3H3/t11?,12?,13-,14?,15?,16?,17?,18?,19?/m1/s1.
What are the key properties of (7R)-10-ethenyl-11-ethyl-11-methyltetracyclo[10.2.0.02,5.03,14]tetradecane-7-thiol?
(7R)-10-ethenyl-11-ethyl-11-methyltetracyclo[10.2.0.02,5.03,14]tetradecane-7-thiol has a molecular weight of 290.52 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-10-ethenyl-11-ethyl-11-methyltetracyclo[10.2.0.02,5.03,14]tetradecane-7-thiol is sourced from PubChem (CID 174045718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).