(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-16-ol

C20H32O — CID 162975751

IUPAC(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-16-ol
SMILESC=C1C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O
InChIInChI=1S/C20H32O/c1-13-12-20-11-8-15-18(2,3)9-5-10-19(15,4)16(20)7-6-14(13)17(20)21/h14-17,21H,1,5-12H2,2-4H3/t14-,15+,16-,17+,19+,20-/m0/s1
InChIKeyRXZQOMQVGFBYBB-VFPCOIFRSA-N
MW288.47 g/mol
LogP4.95
Rot. Bonds

About (1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-16-ol

(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-16-ol (PubChem CID 162975751) has the molecular formula C20H32O and a molecular weight of 288.47 g/mol. Its IUPAC name is (1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-16-ol.

Molecular Properties

Compound Name(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-16-ol
PubChem CID162975751
Molecular FormulaC20H32O
Molecular Weight288.47 g/mol
Exact Mass288.25
IUPAC Name(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-16-ol
SMILESC=C1C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O
InChIInChI=1S/C20H32O/c1-13-12-20-11-8-15-18(2,3)9-5-10-19(15,4)16(20)7-6-14(13)17(20)21/h14-17,21H,1,5-12H2,2-4H3/t14-,15+,16-,17+,19+,20-/m0/s1
InChIKeyRXZQOMQVGFBYBB-VFPCOIFRSA-N
XLogP4.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.47
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-16-ol with MolForge

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Related Compounds

bis[(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanedioate
CID 162858249
sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol
CID 157284040
(9R,12S,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-12,15-diol
CID 11551249
(1S,4R,9R,10S,13R,16R)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 10614344
(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
(1S,4S,9S,10R,13S,14S,15R)-14,15-dideuterio-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-16-ol
CID 23254326
(1S,4R,9R,10R,12R)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane
CID 22295346
6,10,10,14,15-pentamethyl-20-methylidenehexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-ol
CID 73105265
(1S,3aR,7aS)-4,4,7a-trimethyl-2-methylidene-1,3,3a,5,6,7-hexahydroinden-1-ol
CID 130977926
buta-1,3-diene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 143402322

Frequently Asked Questions

What is the IUPAC name of (1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-16-ol?
The IUPAC name of (1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-16-ol (CID 162975751) is (1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-16-ol.
What is the SMILES notation for (1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-16-ol?
The canonical SMILES for (1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-16-ol is C=C1C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O.
What is the InChIKey of (1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-16-ol?
The InChIKey is RXZQOMQVGFBYBB-VFPCOIFRSA-N. The full InChI is InChI=1S/C20H32O/c1-13-12-20-11-8-15-18(2,3)9-5-10-19(15,4)16(20)7-6-14(13)17(20)21/h14-17,21H,1,5-12H2,2-4H3/t14-,15+,16-,17+,19+,20-/m0/s1.
What are the key properties of (1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-16-ol?
(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-16-ol has a molecular weight of 288.47 g/mol, XLogP of 4.95, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-16-ol is sourced from PubChem (CID 162975751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).