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

C19H30O4 — CID 24754361

IUPACethyl (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
SMILESC=CC[C@H](C(=O)OCC)[C@@]12CC(C)(C)C[C@@H]1CC1(C2)OCCO1
InChIInChI=1S/C19H30O4/c1-5-7-15(16(20)21-6-2)18-12-17(3,4)10-14(18)11-19(13-18)22-8-9-23-19/h5,14-15H,1,6-13H2,2-4H3/t14-,15-,18-/m1/s1
InChIKeyKNWLMBMRQNYDDT-IIDMSEBBSA-N
MW322.45 g/mol
LogP3.70
Rot. Bonds5

About 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

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 (PubChem CID 24754361) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID24754361
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Nameethyl (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
SMILESC=CC[C@H](C(=O)OCC)[C@@]12CC(C)(C)C[C@@H]1CC1(C2)OCCO1
InChIInChI=1S/C19H30O4/c1-5-7-15(16(20)21-6-2)18-12-17(3,4)10-14(18)11-19(13-18)22-8-9-23-19/h5,14-15H,1,6-13H2,2-4H3/t14-,15-,18-/m1/s1
InChIKeyKNWLMBMRQNYDDT-IIDMSEBBSA-N
XLogP3.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,3aS,6aR)-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one
CID 146277017
methyl 2-[(8R,9R)-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 10681510
methyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4,5-dimethylidene-1,3,6,6a-tetrahydropentalen-3a-yl]acetate
CID 14465194
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
methyl 2-[(8R,9R)-9-[(E)-5,5-dimethylhex-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 134983430
Methyl 2-(9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
CID 85231002
1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 155284155
1-Prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one
CID 156447527
methyl (3aS,6S,6aS)-3a-hex-5-enyl-6-methoxycarbonyloxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate
CID 10427248
methyl (1S,3aR,6R,6aR)-6-(2-methyl-1,3-dioxolan-2-yl)-3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
CID 10587831
methyl 2-[(8S,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]pent-4-enoate
CID 10590933
methyl 2-[(8S,9R)-9-(2-methylidenebutyl)-1,4-dioxaspiro[4.4]nonan-8-yl]but-3-enoate
CID 10946323

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC[C@H](C(=O)OCC)[C@@]12CC(C)(C)C[C@@H]1CC1(C2)OCCO1.
What is the InChIKey of 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?
The InChIKey is KNWLMBMRQNYDDT-IIDMSEBBSA-N. The full InChI is InChI=1S/C19H30O4/c1-5-7-15(16(20)21-6-2)18-12-17(3,4)10-14(18)11-19(13-18)22-8-9-23-19/h5,14-15H,1,6-13H2,2-4H3/t14-,15-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 322.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24754361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).