ethyl 2-[(3'aS,6'aR)-2',2'-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl]acetate

C16H26O4 — CID 101453915

IUPACethyl 2-[(3'aS,6'aR)-2',2'-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl]acetate
SMILESCCOC(=O)C[C@@]12CC(C)(C)C[C@@H]1CC1(C2)OCCO1
InChIInChI=1S/C16H26O4/c1-4-18-13(17)9-15-10-14(2,3)7-12(15)8-16(11-15)19-5-6-20-16/h12H,4-11H2,1-3H3/t12-,15+/m1/s1
InChIKeyBJKRBDKNLYACPU-DOMZBBRYSA-N
MW282.38 g/mol
LogP2.90
Rot. Bonds3

About ethyl 2-[(3'aS,6'aR)-2',2'-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl]acetate

ethyl 2-[(3'aS,6'aR)-2',2'-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl]acetate (PubChem CID 101453915) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is ethyl 2-[(3'aS,6'aR)-2',2'-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3'aS,6'aR)-2',2'-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl]acetate
PubChem CID101453915
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Nameethyl 2-[(3'aS,6'aR)-2',2'-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl]acetate
SMILESCCOC(=O)C[C@@]12CC(C)(C)C[C@@H]1CC1(C2)OCCO1
InChIInChI=1S/C16H26O4/c1-4-18-13(17)9-15-10-14(2,3)7-12(15)8-16(11-15)19-5-6-20-16/h12H,4-11H2,1-3H3/t12-,15+/m1/s1
InChIKeyBJKRBDKNLYACPU-DOMZBBRYSA-N
XLogP2.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(3'aS,6'aR)-2',2'-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl]acetate with MolForge

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Related Compounds

methyl (8R,9R)-8-(2-methoxy-2-oxoethyl)-9-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate
CID 6711337
ethyl (2S)-2-[(3'aR,6'aR)-2',2'-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl]pent-4-enoate
CID 24754361
1-[(1'R,3'aS,6'aS)-3'a,6'a-dimethylspiro[1,3-dioxolane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-1'-yl]ethanone
CID 54768334
Ethyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-methylpropanoate
CID 135011047
Tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-methylbutanoate
CID 135011234
ethyl (5'R,8'S)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,10'-tricyclo[6.3.0.01,5]undecane]-3'-carboxylate
CID 135018402
Tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)butanoate
CID 135038740
(1R,8R,11R)-3,3,11-Trimethyl-6,6-ethylenedioxybicyclo[6.3.0]undecan-2-one
CID 139057878
methyl (S)-2-((3aS,5R,6R,6aR)-6-cyano-5,6-dimethylhexahydro-3aH-spiro[pentalene-1,2'-[1,3]dioxolan]-3a-yl)propanoate
CID 164889794
methyl 2-((3aR,5R,6R,6aR)-6-cyano-5,6-dimethylhexahydro-3aH-spiro[pentalene-1,2'-[1,3]dioxolan]-3a-yl)acetate
CID 164889823
methyl (R)-2-((3aS,5R,6R,6aR)-6-cyano-5,6-dimethylhexahydro-3aH-spiro[pentalene-1,2'-[1,3]dioxolan]-3a-yl)propanoate
CID 164889839
methyl 2-[(1R,3aR,6aS)-1-methoxyspiro[1,2,3,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-3a-yl]acetate
CID 10061674

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3'aS,6'aR)-2',2'-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl]acetate?
The IUPAC name of ethyl 2-[(3'aS,6'aR)-2',2'-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl]acetate (CID 101453915) is ethyl 2-[(3'aS,6'aR)-2',2'-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl]acetate.
What is the SMILES notation for ethyl 2-[(3'aS,6'aR)-2',2'-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl]acetate?
The canonical SMILES for ethyl 2-[(3'aS,6'aR)-2',2'-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl]acetate is CCOC(=O)C[C@@]12CC(C)(C)C[C@@H]1CC1(C2)OCCO1.
What is the InChIKey of ethyl 2-[(3'aS,6'aR)-2',2'-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl]acetate?
The InChIKey is BJKRBDKNLYACPU-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H26O4/c1-4-18-13(17)9-15-10-14(2,3)7-12(15)8-16(11-15)19-5-6-20-16/h12H,4-11H2,1-3H3/t12-,15+/m1/s1.
What are the key properties of ethyl 2-[(3'aS,6'aR)-2',2'-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl]acetate?
ethyl 2-[(3'aS,6'aR)-2',2'-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl]acetate has a molecular weight of 282.38 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3'aS,6'aR)-2',2'-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl]acetate is sourced from PubChem (CID 101453915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).