1-[(1S,5R,9S,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]prop-2-en-1-ol

C22H34O — CID 123970168

IUPAC1-[(1S,5R,9S,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]prop-2-en-1-ol
SMILESC=CC(O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@H]4C[C@@]3(CCC12)CC4=C
InChIInChI=1S/C22H34O/c1-5-19(23)21(4)11-6-10-20(3)17(21)9-12-22-13-15(2)16(14-22)7-8-18(20)22/h5,16-19,23H,1-2,6-14H2,3-4H3/t16-,17?,18?,19?,20-,21-,22-/m1/s1
InChIKeyVDYWTIBCMPGETF-GWILCDPLSA-N
MW314.51 g/mol
LogP5.50
Rot. Bonds2

About 1-[(1S,5R,9S,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]prop-2-en-1-ol

1-[(1S,5R,9S,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]prop-2-en-1-ol (PubChem CID 123970168) has the molecular formula C22H34O and a molecular weight of 314.51 g/mol. Its IUPAC name is 1-[(1S,5R,9S,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[(1S,5R,9S,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]prop-2-en-1-ol
PubChem CID123970168
Molecular FormulaC22H34O
Molecular Weight314.51 g/mol
Exact Mass314.26
IUPAC Name1-[(1S,5R,9S,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]prop-2-en-1-ol
SMILESC=CC(O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@H]4C[C@@]3(CCC12)CC4=C
InChIInChI=1S/C22H34O/c1-5-19(23)21(4)11-6-10-20(3)17(21)9-12-22-13-15(2)16(14-22)7-8-18(20)22/h5,16-19,23H,1-2,6-14H2,3-4H3/t16-,17?,18?,19?,20-,21-,22-/m1/s1
InChIKeyVDYWTIBCMPGETF-GWILCDPLSA-N
XLogP5.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(1S,5R,9S,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]prop-2-en-1-ol with MolForge

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Related Compounds

buta-1,3-diene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 143402322
(1S,9R,10R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 16667389
(1R,4R,9S,10R,13S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 59445821
5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 520687
[(4S,10R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
CID 59284389
5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
CID 529648
[(1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanetriol
CID 177386264
(4S,5R,9S,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 25199817
(1S,4S,5R,9S,10R,13R)-N-cyclohexyl-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
CID 24866275
(1S,4S,5R,9S,10R,13R)-9-methyl-14-methylidene-5-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162966857
N-[[(1S,5R,9S,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide
CID 176691796
1-(1-adamantyl)-3-[(1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]urea
CID 73355069

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R,9S,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]prop-2-en-1-ol?
The IUPAC name of 1-[(1S,5R,9S,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]prop-2-en-1-ol (CID 123970168) is 1-[(1S,5R,9S,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]prop-2-en-1-ol.
What is the SMILES notation for 1-[(1S,5R,9S,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]prop-2-en-1-ol?
The canonical SMILES for 1-[(1S,5R,9S,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]prop-2-en-1-ol is C=CC(O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@H]4C[C@@]3(CCC12)CC4=C.
What is the InChIKey of 1-[(1S,5R,9S,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]prop-2-en-1-ol?
The InChIKey is VDYWTIBCMPGETF-GWILCDPLSA-N. The full InChI is InChI=1S/C22H34O/c1-5-19(23)21(4)11-6-10-20(3)17(21)9-12-22-13-15(2)16(14-22)7-8-18(20)22/h5,16-19,23H,1-2,6-14H2,3-4H3/t16-,17?,18?,19?,20-,21-,22-/m1/s1.
What are the key properties of 1-[(1S,5R,9S,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]prop-2-en-1-ol?
1-[(1S,5R,9S,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]prop-2-en-1-ol has a molecular weight of 314.51 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R,9S,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]prop-2-en-1-ol is sourced from PubChem (CID 123970168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).