(1R,2R,4aS,5S,8S)-1,5-diisocyano-8-[(2R,5S)-5-(2-isocyanopropan-2-yl)-2-methyloxolan-2-yl]-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol

C23H33N3O2 — CID 23425201

IUPAC(1R,2R,4aS,5S,8S)-1,5-diisocyano-8-[(2R,5S)-5-(2-isocyanopropan-2-yl)-2-methyloxolan-2-yl]-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol
SMILES[C-]#[N+]C1C2[C@@H]([C@@]3(C)CC[C@@H](C(C)(C)[N+]#[C-])O3)CC[C@](C)([N+]#[C-])[C@H]2CC[C@@]1(C)O
InChIInChI=1S/C23H33N3O2/c1-20(2,25-7)17-11-14-23(5,28-17)16-9-12-21(3,26-8)15-10-13-22(4,27)19(24-6)18(15)16/h15-19,27H,9-14H2,1-5H3/t15-,16-,17-,18?,19?,21-,22+,23+/m0/s1
InChIKeyWUFZGMUGDGETGF-OWRYNARRSA-N
MW383.54 g/mol
LogP4.78
Rot. Bonds2

About (1R,2R,4aS,5S,8S)-1,5-diisocyano-8-[(2R,5S)-5-(2-isocyanopropan-2-yl)-2-methyloxolan-2-yl]-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol

(1R,2R,4aS,5S,8S)-1,5-diisocyano-8-[(2R,5S)-5-(2-isocyanopropan-2-yl)-2-methyloxolan-2-yl]-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol (PubChem CID 23425201) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is (1R,2R,4aS,5S,8S)-1,5-diisocyano-8-[(2R,5S)-5-(2-isocyanopropan-2-yl)-2-methyloxolan-2-yl]-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol.

Molecular Properties

Compound Name(1R,2R,4aS,5S,8S)-1,5-diisocyano-8-[(2R,5S)-5-(2-isocyanopropan-2-yl)-2-methyloxolan-2-yl]-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol
PubChem CID23425201
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name(1R,2R,4aS,5S,8S)-1,5-diisocyano-8-[(2R,5S)-5-(2-isocyanopropan-2-yl)-2-methyloxolan-2-yl]-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol
SMILES[C-]#[N+]C1C2[C@@H]([C@@]3(C)CC[C@@H](C(C)(C)[N+]#[C-])O3)CC[C@](C)([N+]#[C-])[C@H]2CC[C@@]1(C)O
InChIInChI=1S/C23H33N3O2/c1-20(2,25-7)17-11-14-23(5,28-17)16-9-12-21(3,26-8)15-10-13-22(4,27)19(24-6)18(15)16/h15-19,27H,9-14H2,1-5H3/t15-,16-,17-,18?,19?,21-,22+,23+/m0/s1
InChIKeyWUFZGMUGDGETGF-OWRYNARRSA-N
XLogP4.78
TPSA42.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,4aS,5S,8S)-1,5-diisocyano-8-[(2R,5S)-5-(2-isocyanopropan-2-yl)-2-methyloxolan-2-yl]-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aS,5S,8S)-1,5-diisocyano-8-[(2R,5S)-5-(2-isocyanopropan-2-yl)-2-methyloxolan-2-yl]-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol?
The IUPAC name of (1R,2R,4aS,5S,8S)-1,5-diisocyano-8-[(2R,5S)-5-(2-isocyanopropan-2-yl)-2-methyloxolan-2-yl]-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol (CID 23425201) is (1R,2R,4aS,5S,8S)-1,5-diisocyano-8-[(2R,5S)-5-(2-isocyanopropan-2-yl)-2-methyloxolan-2-yl]-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol.
What is the SMILES notation for (1R,2R,4aS,5S,8S)-1,5-diisocyano-8-[(2R,5S)-5-(2-isocyanopropan-2-yl)-2-methyloxolan-2-yl]-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol?
The canonical SMILES for (1R,2R,4aS,5S,8S)-1,5-diisocyano-8-[(2R,5S)-5-(2-isocyanopropan-2-yl)-2-methyloxolan-2-yl]-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol is [C-]#[N+]C1C2[C@@H]([C@@]3(C)CC[C@@H](C(C)(C)[N+]#[C-])O3)CC[C@](C)([N+]#[C-])[C@H]2CC[C@@]1(C)O.
What is the InChIKey of (1R,2R,4aS,5S,8S)-1,5-diisocyano-8-[(2R,5S)-5-(2-isocyanopropan-2-yl)-2-methyloxolan-2-yl]-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol?
The InChIKey is WUFZGMUGDGETGF-OWRYNARRSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-20(2,25-7)17-11-14-23(5,28-17)16-9-12-21(3,26-8)15-10-13-22(4,27)19(24-6)18(15)16/h15-19,27H,9-14H2,1-5H3/t15-,16-,17-,18?,19?,21-,22+,23+/m0/s1.
What are the key properties of (1R,2R,4aS,5S,8S)-1,5-diisocyano-8-[(2R,5S)-5-(2-isocyanopropan-2-yl)-2-methyloxolan-2-yl]-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol?
(1R,2R,4aS,5S,8S)-1,5-diisocyano-8-[(2R,5S)-5-(2-isocyanopropan-2-yl)-2-methyloxolan-2-yl]-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol has a molecular weight of 383.54 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aS,5S,8S)-1,5-diisocyano-8-[(2R,5S)-5-(2-isocyanopropan-2-yl)-2-methyloxolan-2-yl]-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol is sourced from PubChem (CID 23425201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).