methyl (1R,2R,4S,5R,9S,10S,12S)-2-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate

C21H32O3 — CID 162932459

IUPACmethyl (1R,2R,4S,5R,9S,10S,12S)-2-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
SMILESC=C1C[C@]23CC[C@H]1C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)OC)[C@H]1C[C@H]3O
InChIInChI=1S/C21H32O3/c1-13-12-21-9-6-14(13)10-16(21)19(2)7-5-8-20(3,18(23)24-4)15(19)11-17(21)22/h14-17,22H,1,5-12H2,2-4H3/t14-,15-,16-,17+,19+,20+,21+/m0/s1
InChIKeyONFJCCYBMKOQJD-BQQNWIQDSA-N
MW332.48 g/mol
LogP4.10
Rot. Bonds1

About methyl (1R,2R,4S,5R,9S,10S,12S)-2-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate

methyl (1R,2R,4S,5R,9S,10S,12S)-2-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 162932459) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is methyl (1R,2R,4S,5R,9S,10S,12S)-2-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4S,5R,9S,10S,12S)-2-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
PubChem CID162932459
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Namemethyl (1R,2R,4S,5R,9S,10S,12S)-2-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
SMILESC=C1C[C@]23CC[C@H]1C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)OC)[C@H]1C[C@H]3O
InChIInChI=1S/C21H32O3/c1-13-12-21-9-6-14(13)10-16(21)19(2)7-5-8-20(3,18(23)24-4)15(19)11-17(21)22/h14-17,22H,1,5-12H2,2-4H3/t14-,15-,16-,17+,19+,20+,21+/m0/s1
InChIKeyONFJCCYBMKOQJD-BQQNWIQDSA-N
XLogP4.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,4S,5R,9S,10S,12S)-2-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4S,5R,9S,10S,12S)-2-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of methyl (1R,2R,4S,5R,9S,10S,12S)-2-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate (CID 162932459) is methyl (1R,2R,4S,5R,9S,10S,12S)-2-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for methyl (1R,2R,4S,5R,9S,10S,12S)-2-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for methyl (1R,2R,4S,5R,9S,10S,12S)-2-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate is C=C1C[C@]23CC[C@H]1C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)OC)[C@H]1C[C@H]3O.
What is the InChIKey of methyl (1R,2R,4S,5R,9S,10S,12S)-2-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is ONFJCCYBMKOQJD-BQQNWIQDSA-N. The full InChI is InChI=1S/C21H32O3/c1-13-12-21-9-6-14(13)10-16(21)19(2)7-5-8-20(3,18(23)24-4)15(19)11-17(21)22/h14-17,22H,1,5-12H2,2-4H3/t14-,15-,16-,17+,19+,20+,21+/m0/s1.
What are the key properties of methyl (1R,2R,4S,5R,9S,10S,12S)-2-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate?
methyl (1R,2R,4S,5R,9S,10S,12S)-2-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 332.48 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4S,5R,9S,10S,12S)-2-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 162932459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).