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

C20H30O3 — CID 11823306

IUPACmethyl (1R,2S,4R,9R,10S,12S)-2-hydroxy-9-methyl-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)CCCC(C(=O)OC)[C@H]1C[C@@H]3O
InChIInChI=1S/C20H30O3/c1-12-11-20-8-6-13(12)9-16(20)19(2)7-4-5-14(18(22)23-3)15(19)10-17(20)21/h13-17,21H,1,4-11H2,2-3H3/t13-,14?,15+,16-,17-,19+,20+/m0/s1
InChIKeyKHSRKAIPGSPXGR-FVIFMDELSA-N
MW318.46 g/mol
LogP3.71
Rot. Bonds1

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

methyl (1R,2S,4R,9R,10S,12S)-2-hydroxy-9-methyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 11823306) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is methyl (1R,2S,4R,9R,10S,12S)-2-hydroxy-9-methyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4R,9R,10S,12S)-2-hydroxy-9-methyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
PubChem CID11823306
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Namemethyl (1R,2S,4R,9R,10S,12S)-2-hydroxy-9-methyl-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)CCCC(C(=O)OC)[C@H]1C[C@@H]3O
InChIInChI=1S/C20H30O3/c1-12-11-20-8-6-13(12)9-16(20)19(2)7-4-5-14(18(22)23-3)15(19)10-17(20)21/h13-17,21H,1,4-11H2,2-3H3/t13-,14?,15+,16-,17-,19+,20+/m0/s1
InChIKeyKHSRKAIPGSPXGR-FVIFMDELSA-N
XLogP3.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (1S,3aS,4R,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
CID 118606151
methyl (1S,4S,5R,9S,10S,12S,14R)-14-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 89354602
trans-dimethyl (1S,2S)-3-methylidenecyclopentane-1,2-dicarboxylate
CID 22214590
dimethyl 4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
CID 529656
methyl 12,14-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 627383
methyl (1R,4aR,4bR,7R,8S,10aS)-7,8-dihydroxy-4a-methyl-7-propan-2-yl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthrene-1-carboxylate
CID 57375943
methyl (1S,4aR,5S,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate
CID 6440360
methyl 5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate
CID 129316964
dimethyl (1R,2S,3S,4R,8R,9R)-8-formyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
CID 91747065
(1S,4R,9R,10R,12R)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane
CID 22295346
methyl (1S,1aS,1bR,5S,5aR,6aR)-5-hydroxy-1b-methyl-1a,2,3,4,5,5a,6,6a-octahydro-1H-cyclopropa[a]indene-1-carboxylate
CID 53474437
trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate
CID 6932414

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4R,9R,10S,12S)-2-hydroxy-9-methyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of methyl (1R,2S,4R,9R,10S,12S)-2-hydroxy-9-methyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate (CID 11823306) is methyl (1R,2S,4R,9R,10S,12S)-2-hydroxy-9-methyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for methyl (1R,2S,4R,9R,10S,12S)-2-hydroxy-9-methyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for methyl (1R,2S,4R,9R,10S,12S)-2-hydroxy-9-methyl-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)CCCC(C(=O)OC)[C@H]1C[C@@H]3O.
What is the InChIKey of methyl (1R,2S,4R,9R,10S,12S)-2-hydroxy-9-methyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is KHSRKAIPGSPXGR-FVIFMDELSA-N. The full InChI is InChI=1S/C20H30O3/c1-12-11-20-8-6-13(12)9-16(20)19(2)7-4-5-14(18(22)23-3)15(19)10-17(20)21/h13-17,21H,1,4-11H2,2-3H3/t13-,14?,15+,16-,17-,19+,20+/m0/s1.
What are the key properties of methyl (1R,2S,4R,9R,10S,12S)-2-hydroxy-9-methyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate?
methyl (1R,2S,4R,9R,10S,12S)-2-hydroxy-9-methyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 318.46 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4R,9R,10S,12S)-2-hydroxy-9-methyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 11823306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).