(1R,3R,7S,8R,10S,13R)-13-(2-isocyanoethyl)spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]

C19H27NO4 — CID 123799866

IUPAC(1R,3R,7S,8R,10S,13R)-13-(2-isocyanoethyl)spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]
SMILES[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H]3C[C@]2(C[C@H]2OC4(CCCCC4)O[C@@H]32)O1
InChIInChI=1S/C19H27NO4/c1-20-10-7-13-5-6-16-18(22-13)11-14(21-16)17-15(12-18)23-19(24-17)8-3-2-4-9-19/h13-17H,2-12H2/t13-,14-,15-,16+,17+,18-/m1/s1
InChIKeyNVDORBBTEXNFLT-BLONOQDTSA-N
MW333.43 g/mol
LogP3.22
Rot. Bonds2

About (1R,3R,7S,8R,10S,13R)-13-(2-isocyanoethyl)spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]

(1R,3R,7S,8R,10S,13R)-13-(2-isocyanoethyl)spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane] (PubChem CID 123799866) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (1R,3R,7S,8R,10S,13R)-13-(2-isocyanoethyl)spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane].

Molecular Properties

Compound Name(1R,3R,7S,8R,10S,13R)-13-(2-isocyanoethyl)spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]
PubChem CID123799866
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name(1R,3R,7S,8R,10S,13R)-13-(2-isocyanoethyl)spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]
SMILES[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H]3C[C@]2(C[C@H]2OC4(CCCCC4)O[C@@H]32)O1
InChIInChI=1S/C19H27NO4/c1-20-10-7-13-5-6-16-18(22-13)11-14(21-16)17-15(12-18)23-19(24-17)8-3-2-4-9-19/h13-17H,2-12H2/t13-,14-,15-,16+,17+,18-/m1/s1
InChIKeyNVDORBBTEXNFLT-BLONOQDTSA-N
XLogP3.22
TPSA41.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3R,7S,8R,10S,13R)-13-(2-isocyanoethyl)spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane] with MolForge

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Related Compounds

3-[(1R,3R,8R,10S,13S)-spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]-13-yl]propanenitrile
CID 71164105
methyl 2-[(3R,7S,8R,10S,13R)-spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]-13-yl]acetate
CID 135242645
[(3R,6S,8R,9S,10S)-10-bromo-3-(2-isocyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate
CID 140685395
2-[(8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol
CID 88566895
(1S,3S,6S,8S,10R)-9,10-dimethyl-3-propyl-2,7-dioxatricyclo[6.3.1.01,6]dodecane
CID 58077834
methyl 2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate;2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol
CID 157377235
(2S,3aS,5R,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran
CID 58077737
(3aR,6aS)-spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]
CID 89101057
(3aS,4R,6R,7aR)-6-(hydroxymethyl)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclopentane]-4,6-diol
CID 10354459
2-(2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl)ethanol;molecular hydrogen
CID 143150642
1-[(1S,6S,8R,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propan-2-one
CID 122434780
2-[(3R)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]ethanol;ethane;methanol
CID 143786728

Frequently Asked Questions

What is the IUPAC name of (1R,3R,7S,8R,10S,13R)-13-(2-isocyanoethyl)spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]?
The IUPAC name of (1R,3R,7S,8R,10S,13R)-13-(2-isocyanoethyl)spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane] (CID 123799866) is (1R,3R,7S,8R,10S,13R)-13-(2-isocyanoethyl)spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane].
What is the SMILES notation for (1R,3R,7S,8R,10S,13R)-13-(2-isocyanoethyl)spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]?
The canonical SMILES for (1R,3R,7S,8R,10S,13R)-13-(2-isocyanoethyl)spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane] is [C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H]3C[C@]2(C[C@H]2OC4(CCCCC4)O[C@@H]32)O1.
What is the InChIKey of (1R,3R,7S,8R,10S,13R)-13-(2-isocyanoethyl)spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]?
The InChIKey is NVDORBBTEXNFLT-BLONOQDTSA-N. The full InChI is InChI=1S/C19H27NO4/c1-20-10-7-13-5-6-16-18(22-13)11-14(21-16)17-15(12-18)23-19(24-17)8-3-2-4-9-19/h13-17H,2-12H2/t13-,14-,15-,16+,17+,18-/m1/s1.
What are the key properties of (1R,3R,7S,8R,10S,13R)-13-(2-isocyanoethyl)spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]?
(1R,3R,7S,8R,10S,13R)-13-(2-isocyanoethyl)spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane] has a molecular weight of 333.43 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,7S,8R,10S,13R)-13-(2-isocyanoethyl)spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane] is sourced from PubChem (CID 123799866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).