(1S,4R,5R,9S,10S,12R,13R)-12-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde

C20H30O2 — CID 163180520

IUPAC(1S,4R,5R,9S,10S,12R,13R)-12-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
SMILESC=C1C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C=O)[C@H]2C[C@@H](O)[C@@H]1C3
InChIInChI=1S/C20H30O2/c1-13-10-20-8-5-16-18(2,12-21)6-4-7-19(16,3)17(20)9-15(22)14(13)11-20/h12,14-17,22H,1,4-11H2,2-3H3/t14-,15-,16+,17-,18+,19-,20-/m1/s1
InChIKeyYXSCVYKEFLSQJU-DXXZMKCOSA-N
MW302.46 g/mol
LogP4.13
Rot. Bonds1

About (1S,4R,5R,9S,10S,12R,13R)-12-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde

(1S,4R,5R,9S,10S,12R,13R)-12-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde (PubChem CID 163180520) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,4R,5R,9S,10S,12R,13R)-12-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde.

Molecular Properties

Compound Name(1S,4R,5R,9S,10S,12R,13R)-12-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
PubChem CID163180520
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1S,4R,5R,9S,10S,12R,13R)-12-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
SMILESC=C1C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C=O)[C@H]2C[C@@H](O)[C@@H]1C3
InChIInChI=1S/C20H30O2/c1-13-10-20-8-5-16-18(2,12-21)6-4-7-19(16,3)17(20)9-15(22)14(13)11-20/h12,14-17,22H,1,4-11H2,2-3H3/t14-,15-,16+,17-,18+,19-,20-/m1/s1
InChIKeyYXSCVYKEFLSQJU-DXXZMKCOSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4R,5R,9S,10S,12R,13R)-12-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde with MolForge

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Related Compounds

5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
CID 529648
13-(hydroxymethyl)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
CID 72829558
(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
CID 87749739
(1S,4R,9R,10R,12R)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane
CID 22295346
(3aR,6S,9aS,9bR)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-carbaldehyde
CID 100982588
(4S,5R,9S,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 25199817
(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,9R,10R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 16667389
[(4S,10R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
CID 59284389
(1R,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
CID 143765731
2,12,16-trihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
CID 14563769

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,9S,10S,12R,13R)-12-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde?
The IUPAC name of (1S,4R,5R,9S,10S,12R,13R)-12-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde (CID 163180520) is (1S,4R,5R,9S,10S,12R,13R)-12-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde.
What is the SMILES notation for (1S,4R,5R,9S,10S,12R,13R)-12-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde?
The canonical SMILES for (1S,4R,5R,9S,10S,12R,13R)-12-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde is C=C1C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C=O)[C@H]2C[C@@H](O)[C@@H]1C3.
What is the InChIKey of (1S,4R,5R,9S,10S,12R,13R)-12-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde?
The InChIKey is YXSCVYKEFLSQJU-DXXZMKCOSA-N. The full InChI is InChI=1S/C20H30O2/c1-13-10-20-8-5-16-18(2,12-21)6-4-7-19(16,3)17(20)9-15(22)14(13)11-20/h12,14-17,22H,1,4-11H2,2-3H3/t14-,15-,16+,17-,18+,19-,20-/m1/s1.
What are the key properties of (1S,4R,5R,9S,10S,12R,13R)-12-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde?
(1S,4R,5R,9S,10S,12R,13R)-12-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde has a molecular weight of 302.46 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,9S,10S,12R,13R)-12-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde is sourced from PubChem (CID 163180520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).