(1S,4S,5S,9R)-9-hydroxy-10-methoxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid

C16H26O4 — CID 155520336

IUPAC(1S,4S,5S,9R)-9-hydroxy-10-methoxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid
SMILESC=C1CC[C@@]2(C(OC)[C@@H]1O)[C@@H](C(=O)O)CC[C@H]2C(C)C
InChIInChI=1S/C16H26O4/c1-9(2)11-5-6-12(15(18)19)16(11)8-7-10(3)13(17)14(16)20-4/h9,11-14,17H,3,5-8H2,1-2,4H3,(H,18,19)/t11-,12+,13+,14?,16-/m0/s1
InChIKeyXTTYDSOYGKCFEX-AEEMWNSDSA-N
MW282.38 g/mol
LogP2.47
Rot. Bonds3

About (1S,4S,5S,9R)-9-hydroxy-10-methoxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid

(1S,4S,5S,9R)-9-hydroxy-10-methoxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid (PubChem CID 155520336) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (1S,4S,5S,9R)-9-hydroxy-10-methoxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5S,9R)-9-hydroxy-10-methoxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid
PubChem CID155520336
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(1S,4S,5S,9R)-9-hydroxy-10-methoxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid
SMILESC=C1CC[C@@]2(C(OC)[C@@H]1O)[C@@H](C(=O)O)CC[C@H]2C(C)C
InChIInChI=1S/C16H26O4/c1-9(2)11-5-6-12(15(18)19)16(11)8-7-10(3)13(17)14(16)20-4/h9,11-14,17H,3,5-8H2,1-2,4H3,(H,18,19)/t11-,12+,13+,14?,16-/m0/s1
InChIKeyXTTYDSOYGKCFEX-AEEMWNSDSA-N
XLogP2.47
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S,5S,9S)-9-hydroxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid
CID 155543491
(1R,4S,5S,9S)-9-hydroxy-1-methyl-8-methylidenespiro[4.5]decane-4-carboxylic acid
CID 155553184
4-Hydroxybutyl 3-(1-hydroxy-2-methylprop-2-enyl)-2,2,3-trimethylcyclopentane-1-carboxylate
CID 169902523

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,9R)-9-hydroxy-10-methoxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of (1S,4S,5S,9R)-9-hydroxy-10-methoxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid (CID 155520336) is (1S,4S,5S,9R)-9-hydroxy-10-methoxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for (1S,4S,5S,9R)-9-hydroxy-10-methoxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for (1S,4S,5S,9R)-9-hydroxy-10-methoxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid is C=C1CC[C@@]2(C(OC)[C@@H]1O)[C@@H](C(=O)O)CC[C@H]2C(C)C.
What is the InChIKey of (1S,4S,5S,9R)-9-hydroxy-10-methoxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid?
The InChIKey is XTTYDSOYGKCFEX-AEEMWNSDSA-N. The full InChI is InChI=1S/C16H26O4/c1-9(2)11-5-6-12(15(18)19)16(11)8-7-10(3)13(17)14(16)20-4/h9,11-14,17H,3,5-8H2,1-2,4H3,(H,18,19)/t11-,12+,13+,14?,16-/m0/s1.
What are the key properties of (1S,4S,5S,9R)-9-hydroxy-10-methoxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid?
(1S,4S,5S,9R)-9-hydroxy-10-methoxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid has a molecular weight of 282.38 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,9R)-9-hydroxy-10-methoxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 155520336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).