[(1R,4S,6R)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] (1S,4S,5R,9S,10R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C30H46O3 — CID 170915364

IUPAC[(1R,4S,6R)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] (1S,4S,5R,9S,10R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESC=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@H]4C=C(C)[C@@H](O)C[C@@H]4C(C)C)[C@@H]2CCC1C3
InChIInChI=1S/C30H46O3/c1-18(2)22-15-23(31)19(3)14-24(22)33-27(32)29(6)12-7-11-28(5)25(29)10-13-30-16-20(4)21(17-30)8-9-26(28)30/h14,18,21-26,31H,4,7-13,15-17H2,1-3,5-6H3/t21?,22-,23+,24+,25+,26+,28-,29-,30-/m1/s1
InChIKeyZTKJIDAGDGTENO-LGOWFXEQSA-N
MW454.70 g/mol
LogP6.85
Rot. Bonds3

About [(1R,4S,6R)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] (1S,4S,5R,9S,10R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

[(1R,4S,6R)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] (1S,4S,5R,9S,10R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 170915364) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is [(1R,4S,6R)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] (1S,4S,5R,9S,10R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Name[(1R,4S,6R)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] (1S,4S,5R,9S,10R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID170915364
Molecular FormulaC30H46O3
Molecular Weight454.70 g/mol
Exact Mass454.34
IUPAC Name[(1R,4S,6R)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] (1S,4S,5R,9S,10R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESC=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@H]4C=C(C)[C@@H](O)C[C@@H]4C(C)C)[C@@H]2CCC1C3
InChIInChI=1S/C30H46O3/c1-18(2)22-15-23(31)19(3)14-24(22)33-27(32)29(6)12-7-11-28(5)25(29)10-13-30-16-20(4)21(17-30)8-9-26(28)30/h14,18,21-26,31H,4,7-13,15-17H2,1-3,5-6H3/t21?,22-,23+,24+,25+,26+,28-,29-,30-/m1/s1
InChIKeyZTKJIDAGDGTENO-LGOWFXEQSA-N
XLogP6.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,4S,6R)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] (1S,4S,5R,9S,10R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,6R)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] (1S,4S,5R,9S,10R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of [(1R,4S,6R)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] (1S,4S,5R,9S,10R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 170915364) is [(1R,4S,6R)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] (1S,4S,5R,9S,10R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for [(1R,4S,6R)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] (1S,4S,5R,9S,10R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for [(1R,4S,6R)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] (1S,4S,5R,9S,10R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@H]4C=C(C)[C@@H](O)C[C@@H]4C(C)C)[C@@H]2CCC1C3.
What is the InChIKey of [(1R,4S,6R)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] (1S,4S,5R,9S,10R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is ZTKJIDAGDGTENO-LGOWFXEQSA-N. The full InChI is InChI=1S/C30H46O3/c1-18(2)22-15-23(31)19(3)14-24(22)33-27(32)29(6)12-7-11-28(5)25(29)10-13-30-16-20(4)21(17-30)8-9-26(28)30/h14,18,21-26,31H,4,7-13,15-17H2,1-3,5-6H3/t21?,22-,23+,24+,25+,26+,28-,29-,30-/m1/s1.
What are the key properties of [(1R,4S,6R)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] (1S,4S,5R,9S,10R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
[(1R,4S,6R)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] (1S,4S,5R,9S,10R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 454.70 g/mol, XLogP of 6.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,6R)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] (1S,4S,5R,9S,10R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 170915364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).