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

C19H28O6 — CID 135242645

IUPACmethyl 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
SMILESCOC(=O)C[C@H]1CC[C@@H]2O[C@@H]3CC2(C[C@H]2OC4(CCCCC4)O[C@@H]32)O1
InChIInChI=1S/C19H28O6/c1-21-16(20)9-12-5-6-15-18(23-12)10-13(22-15)17-14(11-18)24-19(25-17)7-3-2-4-8-19/h12-15,17H,2-11H2,1H3/t12-,13-,14-,15+,17+,18?/m1/s1
InChIKeyRFKYPOUXFCKRLR-QVMWIFEESA-N
MW352.43 g/mol
LogP2.47
Rot. Bonds2

About 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

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 (PubChem CID 135242645) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID135242645
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Namemethyl 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
SMILESCOC(=O)C[C@H]1CC[C@@H]2O[C@@H]3CC2(C[C@H]2OC4(CCCCC4)O[C@@H]32)O1
InChIInChI=1S/C19H28O6/c1-21-16(20)9-12-5-6-15-18(23-12)10-13(22-15)17-14(11-18)24-19(25-17)7-3-2-4-8-19/h12-15,17H,2-11H2,1H3/t12-,13-,14-,15+,17+,18?/m1/s1
InChIKeyRFKYPOUXFCKRLR-QVMWIFEESA-N
XLogP2.47
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
methyl 2-[(1S,3R,6S,8R,9R,11R)-2,7-dioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate
CID 135242532
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
(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
methyl 2-[(1S,2S,6S,7R,9S)-7-formylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 152875909
methyl 2-[(1S,6R,7S)-7-[(E)-1-hydroxy-3-trimethylsilylprop-2-enyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 143150654
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
1-[(1S,3R,6S,8R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propan-2-one
CID 134238063
methyl 2-(9-formyl-6,10-dioxaspiro[4.5]decan-7-yl)acetate
CID 134474645
methyl 2-[(9S)-7-(phenylmethoxymethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 167058962
methyl 2-spiro[5.5]undecan-3-ylacetate
CID 118404685
2-[(8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol
CID 88566895

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@H]1CC[C@@H]2O[C@@H]3CC2(C[C@H]2OC4(CCCCC4)O[C@@H]32)O1.
What is the InChIKey of 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?
The InChIKey is RFKYPOUXFCKRLR-QVMWIFEESA-N. The full InChI is InChI=1S/C19H28O6/c1-21-16(20)9-12-5-6-15-18(23-12)10-13(22-15)17-14(11-18)24-19(25-17)7-3-2-4-8-19/h12-15,17H,2-11H2,1H3/t12-,13-,14-,15+,17+,18?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 352.43 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135242645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).