2-cyclohexyl-1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-hydroxymethyl]guanidine

C39H65N3O4 — CID 162825549

IUPAC2-cyclohexyl-1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-hydroxymethyl]guanidine
SMILESC=C1CC2(CCC(CCC3(O)CCCC(O)C3)C2)C2OC2(C)CCC2C1CC2(C)C1CCC(C(O)N/C(N)=N/C2CCCCC2)C1
InChIInChI=1S/C39H65N3O4/c1-25-21-38(18-13-26(22-38)14-19-39(45)16-7-10-30(43)23-39)34-37(3,46-34)17-15-32-31(25)24-36(32,2)28-12-11-27(20-28)33(44)42-35(40)41-29-8-5-4-6-9-29/h26-34,43-45H,1,4-24H2,2-3H3,(H3,40,41,42)
InChIKeyCARYTYYYGGXMHH-UHFFFAOYSA-N
MW639.97 g/mol
LogP6.73
Rot. Bonds7

About 2-cyclohexyl-1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-hydroxymethyl]guanidine

2-cyclohexyl-1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-hydroxymethyl]guanidine (PubChem CID 162825549) has the molecular formula C39H65N3O4 and a molecular weight of 639.97 g/mol. Its IUPAC name is 2-cyclohexyl-1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-hydroxymethyl]guanidine.

Molecular Properties

Compound Name2-cyclohexyl-1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-hydroxymethyl]guanidine
PubChem CID162825549
Molecular FormulaC39H65N3O4
Molecular Weight639.97 g/mol
Exact Mass639.50
IUPAC Name2-cyclohexyl-1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-hydroxymethyl]guanidine
SMILESC=C1CC2(CCC(CCC3(O)CCCC(O)C3)C2)C2OC2(C)CCC2C1CC2(C)C1CCC(C(O)N/C(N)=N/C2CCCCC2)C1
InChIInChI=1S/C39H65N3O4/c1-25-21-38(18-13-26(22-38)14-19-39(45)16-7-10-30(43)23-39)34-37(3,46-34)17-15-32-31(25)24-36(32,2)28-12-11-27(20-28)33(44)42-35(40)41-29-8-5-4-6-9-29/h26-34,43-45H,1,4-24H2,2-3H3,(H3,40,41,42)
InChIKeyCARYTYYYGGXMHH-UHFFFAOYSA-N
XLogP6.73
TPSA123.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.97
LogP ≤ 56.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-hydroxymethyl]guanidine?
The IUPAC name of 2-cyclohexyl-1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-hydroxymethyl]guanidine (CID 162825549) is 2-cyclohexyl-1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-hydroxymethyl]guanidine.
What is the SMILES notation for 2-cyclohexyl-1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-hydroxymethyl]guanidine?
The canonical SMILES for 2-cyclohexyl-1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-hydroxymethyl]guanidine is C=C1CC2(CCC(CCC3(O)CCCC(O)C3)C2)C2OC2(C)CCC2C1CC2(C)C1CCC(C(O)N/C(N)=N/C2CCCCC2)C1.
What is the InChIKey of 2-cyclohexyl-1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-hydroxymethyl]guanidine?
The InChIKey is CARYTYYYGGXMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H65N3O4/c1-25-21-38(18-13-26(22-38)14-19-39(45)16-7-10-30(43)23-39)34-37(3,46-34)17-15-32-31(25)24-36(32,2)28-12-11-27(20-28)33(44)42-35(40)41-29-8-5-4-6-9-29/h26-34,43-45H,1,4-24H2,2-3H3,(H3,40,41,42).
What are the key properties of 2-cyclohexyl-1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-hydroxymethyl]guanidine?
2-cyclohexyl-1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-hydroxymethyl]guanidine has a molecular weight of 639.97 g/mol, XLogP of 6.73, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-hydroxymethyl]guanidine is sourced from PubChem (CID 162825549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).