cyclohexyloxycarbonylcarbamic acid;(4R,7S,9R)-7-ethenyl-8-hydroxy-3,4,7,9-tetramethyltetracyclo[8.3.2.11,4.010,16]hexadecan-13-one

C30H47NO6 — CID 143474653

IUPACcyclohexyloxycarbonylcarbamic acid;(4R,7S,9R)-7-ethenyl-8-hydroxy-3,4,7,9-tetramethyltetracyclo[8.3.2.11,4.010,16]hexadecan-13-one
SMILESC=C[C@]1(C)CCC2(C)C(C)CC34CCC(CCC3=O)(C42)[C@@H](C)C1O.O=C(O)NC(=O)OC1CCCCC1
InChIInChI=1S/C22H34O2.C8H13NO4/c1-6-19(4)9-10-20(5)14(2)13-22-12-11-21(18(20)22,8-7-16(22)23)15(3)17(19)24;10-7(11)9-8(12)13-6-4-2-1-3-5-6/h6,14-15,17-18,24H,1,7-13H2,2-5H3;6H,1-5H2,(H,9,12)(H,10,11)/t14?,15-,17?,18?,19+,20?,21?,22?;/m0./s1
InChIKeyOVBQXSVNSORBAG-CLPIPEONSA-N
MW517.71 g/mol
LogP6.48
Rot. Bonds2

About cyclohexyloxycarbonylcarbamic acid;(4R,7S,9R)-7-ethenyl-8-hydroxy-3,4,7,9-tetramethyltetracyclo[8.3.2.11,4.010,16]hexadecan-13-one

cyclohexyloxycarbonylcarbamic acid;(4R,7S,9R)-7-ethenyl-8-hydroxy-3,4,7,9-tetramethyltetracyclo[8.3.2.11,4.010,16]hexadecan-13-one (PubChem CID 143474653) has the molecular formula C30H47NO6 and a molecular weight of 517.71 g/mol. Its IUPAC name is cyclohexyloxycarbonylcarbamic acid;(4R,7S,9R)-7-ethenyl-8-hydroxy-3,4,7,9-tetramethyltetracyclo[8.3.2.11,4.010,16]hexadecan-13-one.

Molecular Properties

Compound Namecyclohexyloxycarbonylcarbamic acid;(4R,7S,9R)-7-ethenyl-8-hydroxy-3,4,7,9-tetramethyltetracyclo[8.3.2.11,4.010,16]hexadecan-13-one
PubChem CID143474653
Molecular FormulaC30H47NO6
Molecular Weight517.71 g/mol
Exact Mass517.34
IUPAC Namecyclohexyloxycarbonylcarbamic acid;(4R,7S,9R)-7-ethenyl-8-hydroxy-3,4,7,9-tetramethyltetracyclo[8.3.2.11,4.010,16]hexadecan-13-one
SMILESC=C[C@]1(C)CCC2(C)C(C)CC34CCC(CCC3=O)(C42)[C@@H](C)C1O.O=C(O)NC(=O)OC1CCCCC1
InChIInChI=1S/C22H34O2.C8H13NO4/c1-6-19(4)9-10-20(5)14(2)13-22-12-11-21(18(20)22,8-7-16(22)23)15(3)17(19)24;10-7(11)9-8(12)13-6-4-2-1-3-5-6/h6,14-15,17-18,24H,1,7-13H2,2-5H3;6H,1-5H2,(H,9,12)(H,10,11)/t14?,15-,17?,18?,19+,20?,21?,22?;/m0./s1
InChIKeyOVBQXSVNSORBAG-CLPIPEONSA-N
XLogP6.48
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.71
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze cyclohexyloxycarbonylcarbamic acid;(4R,7S,9R)-7-ethenyl-8-hydroxy-3,4,7,9-tetramethyltetracyclo[8.3.2.11,4.010,16]hexadecan-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexyloxycarbonylcarbamic acid;(4R,7S,9R)-7-ethenyl-8-hydroxy-3,4,7,9-tetramethyltetracyclo[8.3.2.11,4.010,16]hexadecan-13-one?
The IUPAC name of cyclohexyloxycarbonylcarbamic acid;(4R,7S,9R)-7-ethenyl-8-hydroxy-3,4,7,9-tetramethyltetracyclo[8.3.2.11,4.010,16]hexadecan-13-one (CID 143474653) is cyclohexyloxycarbonylcarbamic acid;(4R,7S,9R)-7-ethenyl-8-hydroxy-3,4,7,9-tetramethyltetracyclo[8.3.2.11,4.010,16]hexadecan-13-one.
What is the SMILES notation for cyclohexyloxycarbonylcarbamic acid;(4R,7S,9R)-7-ethenyl-8-hydroxy-3,4,7,9-tetramethyltetracyclo[8.3.2.11,4.010,16]hexadecan-13-one?
The canonical SMILES for cyclohexyloxycarbonylcarbamic acid;(4R,7S,9R)-7-ethenyl-8-hydroxy-3,4,7,9-tetramethyltetracyclo[8.3.2.11,4.010,16]hexadecan-13-one is C=C[C@]1(C)CCC2(C)C(C)CC34CCC(CCC3=O)(C42)[C@@H](C)C1O.O=C(O)NC(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyloxycarbonylcarbamic acid;(4R,7S,9R)-7-ethenyl-8-hydroxy-3,4,7,9-tetramethyltetracyclo[8.3.2.11,4.010,16]hexadecan-13-one?
The InChIKey is OVBQXSVNSORBAG-CLPIPEONSA-N. The full InChI is InChI=1S/C22H34O2.C8H13NO4/c1-6-19(4)9-10-20(5)14(2)13-22-12-11-21(18(20)22,8-7-16(22)23)15(3)17(19)24;10-7(11)9-8(12)13-6-4-2-1-3-5-6/h6,14-15,17-18,24H,1,7-13H2,2-5H3;6H,1-5H2,(H,9,12)(H,10,11)/t14?,15-,17?,18?,19+,20?,21?,22?;/m0./s1.
What are the key properties of cyclohexyloxycarbonylcarbamic acid;(4R,7S,9R)-7-ethenyl-8-hydroxy-3,4,7,9-tetramethyltetracyclo[8.3.2.11,4.010,16]hexadecan-13-one?
cyclohexyloxycarbonylcarbamic acid;(4R,7S,9R)-7-ethenyl-8-hydroxy-3,4,7,9-tetramethyltetracyclo[8.3.2.11,4.010,16]hexadecan-13-one has a molecular weight of 517.71 g/mol, XLogP of 6.48, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyloxycarbonylcarbamic acid;(4R,7S,9R)-7-ethenyl-8-hydroxy-3,4,7,9-tetramethyltetracyclo[8.3.2.11,4.010,16]hexadecan-13-one is sourced from PubChem (CID 143474653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).