[(3S,3aR,6R,6aS)-3-(cyclohexylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate

C24H30N2O4 — CID 11884602

IUPAC[(3S,3aR,6R,6aS)-3-(cyclohexylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
SMILESO=C(Nc1cccc2ccccc12)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NCC1CCCCC1
InChIInChI=1S/C24H30N2O4/c27-24(26-19-12-6-10-17-9-4-5-11-18(17)19)30-21-15-29-22-20(14-28-23(21)22)25-13-16-7-2-1-3-8-16/h4-6,9-12,16,20-23,25H,1-3,7-8,13-15H2,(H,26,27)/t20-,21+,22+,23+/m0/s1
InChIKeyITFBKGGPBUAYKP-WBADGQHESA-N
MW410.51 g/mol
LogP4.09
Rot. Bonds5

About [(3S,3aR,6R,6aS)-3-(cyclohexylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate

[(3S,3aR,6R,6aS)-3-(cyclohexylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate (PubChem CID 11884602) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-(cyclohexylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-(cyclohexylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
PubChem CID11884602
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name[(3S,3aR,6R,6aS)-3-(cyclohexylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
SMILESO=C(Nc1cccc2ccccc12)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NCC1CCCCC1
InChIInChI=1S/C24H30N2O4/c27-24(26-19-12-6-10-17-9-4-5-11-18(17)19)30-21-15-29-22-20(14-28-23(21)22)25-13-16-7-2-1-3-8-16/h4-6,9-12,16,20-23,25H,1-3,7-8,13-15H2,(H,26,27)/t20-,21+,22+,23+/m0/s1
InChIKeyITFBKGGPBUAYKP-WBADGQHESA-N
XLogP4.09
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,3aR,6R,6aS)-3-[(4-chlorophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 40480271
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(naphthalen-1-ylamino)oxan-3-yl] acetate
CID 127041360
[(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11883336
[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883407
[(3S,3aR,6R,6aS)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 11883998
[(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 11867386
[(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 11867402
[(3S,3aR,6R,6aS)-3-[[4-(dimethylamino)phenyl]carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 11867477
2-[[(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide
CID 11883280
[(3S,3aR,6R,6aS)-3-(naphthalen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 11884006
[(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate
CID 11867376
[(3S,3aR,6R,6aS)-3-(morpholine-4-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 11883994

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-(cyclohexylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-(cyclohexylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate (CID 11884602) is [(3S,3aR,6R,6aS)-3-(cyclohexylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-3-(cyclohexylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-(cyclohexylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate is O=C(Nc1cccc2ccccc12)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NCC1CCCCC1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-(cyclohexylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate?
The InChIKey is ITFBKGGPBUAYKP-WBADGQHESA-N. The full InChI is InChI=1S/C24H30N2O4/c27-24(26-19-12-6-10-17-9-4-5-11-18(17)19)30-21-15-29-22-20(14-28-23(21)22)25-13-16-7-2-1-3-8-16/h4-6,9-12,16,20-23,25H,1-3,7-8,13-15H2,(H,26,27)/t20-,21+,22+,23+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-(cyclohexylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate?
[(3S,3aR,6R,6aS)-3-(cyclohexylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate has a molecular weight of 410.51 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-(cyclohexylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate is sourced from PubChem (CID 11884602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).