(5R,13R)-5,13-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde

C20H30O — CID 145443522

IUPAC(5R,13R)-5,13-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
SMILESC=C1CC23CCC4C(CCC[C@@]4(C)C=O)C2CC[C@]1(C)C3
InChIInChI=1S/C20H30O/c1-14-11-20-10-7-16-15(5-4-8-19(16,3)13-21)17(20)6-9-18(14,2)12-20/h13,15-17H,1,4-12H2,2-3H3/t15?,16?,17?,18-,19+,20?/m1/s1
InChIKeySXGZYWQUAKQFPV-JHPBPYBXSA-N
MW286.46 g/mol
LogP5.15
Rot. Bonds1

About (5R,13R)-5,13-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde

(5R,13R)-5,13-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde (PubChem CID 145443522) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (5R,13R)-5,13-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde.

Molecular Properties

Compound Name(5R,13R)-5,13-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
PubChem CID145443522
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(5R,13R)-5,13-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
SMILESC=C1CC23CCC4C(CCC[C@@]4(C)C=O)C2CC[C@]1(C)C3
InChIInChI=1S/C20H30O/c1-14-11-20-10-7-16-15(5-4-8-19(16,3)13-21)17(20)6-9-18(14,2)12-20/h13,15-17H,1,4-12H2,2-3H3/t15?,16?,17?,18-,19+,20?/m1/s1
InChIKeySXGZYWQUAKQFPV-JHPBPYBXSA-N
XLogP5.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (5R,13R)-5,13-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde with MolForge

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Related Compounds

methane;bis((1R,9R,13R)-5,5,9,13-tetramethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane)
CID 158642735
(1S,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 118357138
(1R,4R,5S,9R,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-13-ol
CID 155276840
2-[[(1R,4S,5R,9S,10R,13R)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]amino]acetic acid
CID 134180066
(1R,4aR,4bS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthrene-1-carbaldehyde
CID 129230341
13-methylspiro[15-oxatetracyclo[11.2.1.01,10.04,9]hexadecane-5,4'-oxolane]-2',14-dione
CID 163149256
5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
CID 529648
(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde
CID 129230343
(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
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,10S,13S)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 166809377
(4S,5R,9S,10R,13R)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 146489671
cis-(1R,2S)-1,2-dimethylcyclohexane-1-carbaldehyde
CID 131195965

Frequently Asked Questions

What is the IUPAC name of (5R,13R)-5,13-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde?
The IUPAC name of (5R,13R)-5,13-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde (CID 145443522) is (5R,13R)-5,13-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde.
What is the SMILES notation for (5R,13R)-5,13-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde?
The canonical SMILES for (5R,13R)-5,13-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde is C=C1CC23CCC4C(CCC[C@@]4(C)C=O)C2CC[C@]1(C)C3.
What is the InChIKey of (5R,13R)-5,13-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde?
The InChIKey is SXGZYWQUAKQFPV-JHPBPYBXSA-N. The full InChI is InChI=1S/C20H30O/c1-14-11-20-10-7-16-15(5-4-8-19(16,3)13-21)17(20)6-9-18(14,2)12-20/h13,15-17H,1,4-12H2,2-3H3/t15?,16?,17?,18-,19+,20?/m1/s1.
What are the key properties of (5R,13R)-5,13-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde?
(5R,13R)-5,13-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde has a molecular weight of 286.46 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,13R)-5,13-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde is sourced from PubChem (CID 145443522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).