(1S,4S,5S,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid

C17H26O4 — CID 155537728

IUPAC(1S,4S,5S,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid
SMILESC=C1CC[C@@]2(C[C@@H]1OC(C)=O)[C@@H](C(=O)O)CC[C@H]2C(C)C
InChIInChI=1S/C17H26O4/c1-10(2)13-5-6-14(16(19)20)17(13)8-7-11(3)15(9-17)21-12(4)18/h10,13-15H,3,5-9H2,1-2,4H3,(H,19,20)/t13-,14+,15-,17-/m0/s1
InChIKeyIHTGVCLMNANZOA-IVSAIRAKSA-N
MW294.39 g/mol
LogP3.41
Rot. Bonds3

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

(1S,4S,5S,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid (PubChem CID 155537728) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (1S,4S,5S,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5S,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid
PubChem CID155537728
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(1S,4S,5S,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid
SMILESC=C1CC[C@@]2(C[C@@H]1OC(C)=O)[C@@H](C(=O)O)CC[C@H]2C(C)C
InChIInChI=1S/C17H26O4/c1-10(2)13-5-6-14(16(19)20)17(13)8-7-11(3)15(9-17)21-12(4)18/h10,13-15H,3,5-9H2,1-2,4H3,(H,19,20)/t13-,14+,15-,17-/m0/s1
InChIKeyIHTGVCLMNANZOA-IVSAIRAKSA-N
XLogP3.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1S,4S,5S,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of (1S,4S,5S,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid (CID 155537728) is (1S,4S,5S,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for (1S,4S,5S,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for (1S,4S,5S,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid is C=C1CC[C@@]2(C[C@@H]1OC(C)=O)[C@@H](C(=O)O)CC[C@H]2C(C)C.
What is the InChIKey of (1S,4S,5S,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid?
The InChIKey is IHTGVCLMNANZOA-IVSAIRAKSA-N. The full InChI is InChI=1S/C17H26O4/c1-10(2)13-5-6-14(16(19)20)17(13)8-7-11(3)15(9-17)21-12(4)18/h10,13-15H,3,5-9H2,1-2,4H3,(H,19,20)/t13-,14+,15-,17-/m0/s1.
What are the key properties of (1S,4S,5S,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid?
(1S,4S,5S,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid has a molecular weight of 294.39 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 155537728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).