ethyl (1S,4S,5R,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylate

C19H30O4 — CID 127026801

IUPACethyl (1S,4S,5R,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylate
SMILESC=C1CC[C@]2(C[C@@H]1OC(C)=O)[C@@H](C(=O)OCC)CC[C@H]2C(C)C
InChIInChI=1S/C19H30O4/c1-6-22-18(21)16-8-7-15(12(2)3)19(16)10-9-13(4)17(11-19)23-14(5)20/h12,15-17H,4,6-11H2,1-3,5H3/t15-,16+,17-,19+/m0/s1
InChIKeyGIMRKHUTOLDCRD-MJQMVNBJSA-N
MW322.45 g/mol
LogP3.89
Rot. Bonds4

About ethyl (1S,4S,5R,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylate

ethyl (1S,4S,5R,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylate (PubChem CID 127026801) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is ethyl (1S,4S,5R,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S,5R,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylate
PubChem CID127026801
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Nameethyl (1S,4S,5R,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylate
SMILESC=C1CC[C@]2(C[C@@H]1OC(C)=O)[C@@H](C(=O)OCC)CC[C@H]2C(C)C
InChIInChI=1S/C19H30O4/c1-6-22-18(21)16-8-7-15(12(2)3)19(16)10-9-13(4)17(11-19)23-14(5)20/h12,15-17H,4,6-11H2,1-3,5H3/t15-,16+,17-,19+/m0/s1
InChIKeyGIMRKHUTOLDCRD-MJQMVNBJSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,5R,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylate?
The IUPAC name of ethyl (1S,4S,5R,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylate (CID 127026801) is ethyl (1S,4S,5R,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for ethyl (1S,4S,5R,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylate?
The canonical SMILES for ethyl (1S,4S,5R,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylate is C=C1CC[C@]2(C[C@@H]1OC(C)=O)[C@@H](C(=O)OCC)CC[C@H]2C(C)C.
What is the InChIKey of ethyl (1S,4S,5R,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylate?
The InChIKey is GIMRKHUTOLDCRD-MJQMVNBJSA-N. The full InChI is InChI=1S/C19H30O4/c1-6-22-18(21)16-8-7-15(12(2)3)19(16)10-9-13(4)17(11-19)23-14(5)20/h12,15-17H,4,6-11H2,1-3,5H3/t15-,16+,17-,19+/m0/s1.
What are the key properties of ethyl (1S,4S,5R,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylate?
ethyl (1S,4S,5R,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S,5R,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 127026801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).