(1'R,2R,4'R,9'S,10'S,13'R)-11',13'-dihydroxy-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid

C20H30O5 — CID 123171347

IUPAC(1'R,2R,4'R,9'S,10'S,13'R)-11',13'-dihydroxy-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid
SMILESCC1(C(=O)O)CCC[C@@]2(C)[C@H]1CC[C@]13C[C@@](O)(CC(O)[C@@H]12)[C@]1(CO1)C3
InChIInChI=1S/C20H30O5/c1-16-5-3-6-17(2,15(22)23)13(16)4-7-18-9-19(24,8-12(21)14(16)18)20(10-18)11-25-20/h12-14,21,24H,3-11H2,1-2H3,(H,22,23)/t12?,13-,14-,16+,17?,18-,19+,20-/m1/s1
InChIKeyMXMFFSBSLVZIBB-QVWFVKEESA-N
MW350.46 g/mol
LogP2.34
Rot. Bonds1

About (1'R,2R,4'R,9'S,10'S,13'R)-11',13'-dihydroxy-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid

(1'R,2R,4'R,9'S,10'S,13'R)-11',13'-dihydroxy-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid (PubChem CID 123171347) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (1'R,2R,4'R,9'S,10'S,13'R)-11',13'-dihydroxy-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid.

Molecular Properties

Compound Name(1'R,2R,4'R,9'S,10'S,13'R)-11',13'-dihydroxy-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid
PubChem CID123171347
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(1'R,2R,4'R,9'S,10'S,13'R)-11',13'-dihydroxy-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid
SMILESCC1(C(=O)O)CCC[C@@]2(C)[C@H]1CC[C@]13C[C@@](O)(CC(O)[C@@H]12)[C@]1(CO1)C3
InChIInChI=1S/C20H30O5/c1-16-5-3-6-17(2,15(22)23)13(16)4-7-18-9-19(24,8-12(21)14(16)18)20(10-18)11-25-20/h12-14,21,24H,3-11H2,1-2H3,(H,22,23)/t12?,13-,14-,16+,17?,18-,19+,20-/m1/s1
InChIKeyMXMFFSBSLVZIBB-QVWFVKEESA-N
XLogP2.34
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1'R,2R,4'R,9'S,10'S,13'R)-11',13'-dihydroxy-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid with MolForge

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Related Compounds

(1R,4S,5R,9S,13S)-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 122164555
(1S,4S,5S,9S,10R,12R,13R)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 21123975
(5R,9S,12S,13S)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 3010317
(1S,4S,5R,9S,10R,12S,13R)-12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 56958082
(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
(1R,4R,9R,10S,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 69166455
(1S,4S,5S,9R,10R,13S,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827400
(1S,4R,5S,9R,10R,13S,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827398
(1S,4S,5S,9R,10R,13S,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827401
(1R,4R,5S,9R,13S,14S)-14-acetyloxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 23857578
(1S,4S,5S,9R,10R,11R,13R)-11-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 71717075
(1S,2S,4S,5R,9R,10S,11R,13R)-2,11,13-trihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 102272668

Frequently Asked Questions

What is the IUPAC name of (1'R,2R,4'R,9'S,10'S,13'R)-11',13'-dihydroxy-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid?
The IUPAC name of (1'R,2R,4'R,9'S,10'S,13'R)-11',13'-dihydroxy-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid (CID 123171347) is (1'R,2R,4'R,9'S,10'S,13'R)-11',13'-dihydroxy-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid.
What is the SMILES notation for (1'R,2R,4'R,9'S,10'S,13'R)-11',13'-dihydroxy-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid?
The canonical SMILES for (1'R,2R,4'R,9'S,10'S,13'R)-11',13'-dihydroxy-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid is CC1(C(=O)O)CCC[C@@]2(C)[C@H]1CC[C@]13C[C@@](O)(CC(O)[C@@H]12)[C@]1(CO1)C3.
What is the InChIKey of (1'R,2R,4'R,9'S,10'S,13'R)-11',13'-dihydroxy-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid?
The InChIKey is MXMFFSBSLVZIBB-QVWFVKEESA-N. The full InChI is InChI=1S/C20H30O5/c1-16-5-3-6-17(2,15(22)23)13(16)4-7-18-9-19(24,8-12(21)14(16)18)20(10-18)11-25-20/h12-14,21,24H,3-11H2,1-2H3,(H,22,23)/t12?,13-,14-,16+,17?,18-,19+,20-/m1/s1.
What are the key properties of (1'R,2R,4'R,9'S,10'S,13'R)-11',13'-dihydroxy-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid?
(1'R,2R,4'R,9'S,10'S,13'R)-11',13'-dihydroxy-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid has a molecular weight of 350.46 g/mol, XLogP of 2.34, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2R,4'R,9'S,10'S,13'R)-11',13'-dihydroxy-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid is sourced from PubChem (CID 123171347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).