8-[(1S)-1-[(2S)-2-carboxy-3-methyloxolan-3-yl]-2-methylpropyl]-3-methylidene-2,7-dioxaspiro[3.4]octane-1-carboxylic acid

C18H26O7 — CID 89222820

IUPAC8-[(1S)-1-[(2S)-2-carboxy-3-methyloxolan-3-yl]-2-methylpropyl]-3-methylidene-2,7-dioxaspiro[3.4]octane-1-carboxylic acid
SMILESC=C1OC(C(=O)O)C12CCOC2[C@@H](C(C)C)C1(C)CCO[C@@H]1C(=O)O
InChIInChI=1S/C18H26O7/c1-9(2)11(17(4)5-7-24-13(17)15(19)20)12-18(6-8-23-12)10(3)25-14(18)16(21)22/h9,11-14H,3,5-8H2,1-2,4H3,(H,19,20)(H,21,22)/t11-,12?,13-,14?,17?,18?/m1/s1
InChIKeyOPHZCQIWVOFWFM-JQQRPBDHSA-N
MW354.40 g/mol
LogP1.91
Rot. Bonds5

About 8-[(1S)-1-[(2S)-2-carboxy-3-methyloxolan-3-yl]-2-methylpropyl]-3-methylidene-2,7-dioxaspiro[3.4]octane-1-carboxylic acid

8-[(1S)-1-[(2S)-2-carboxy-3-methyloxolan-3-yl]-2-methylpropyl]-3-methylidene-2,7-dioxaspiro[3.4]octane-1-carboxylic acid (PubChem CID 89222820) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is 8-[(1S)-1-[(2S)-2-carboxy-3-methyloxolan-3-yl]-2-methylpropyl]-3-methylidene-2,7-dioxaspiro[3.4]octane-1-carboxylic acid.

Molecular Properties

Compound Name8-[(1S)-1-[(2S)-2-carboxy-3-methyloxolan-3-yl]-2-methylpropyl]-3-methylidene-2,7-dioxaspiro[3.4]octane-1-carboxylic acid
PubChem CID89222820
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Name8-[(1S)-1-[(2S)-2-carboxy-3-methyloxolan-3-yl]-2-methylpropyl]-3-methylidene-2,7-dioxaspiro[3.4]octane-1-carboxylic acid
SMILESC=C1OC(C(=O)O)C12CCOC2[C@@H](C(C)C)C1(C)CCO[C@@H]1C(=O)O
InChIInChI=1S/C18H26O7/c1-9(2)11(17(4)5-7-24-13(17)15(19)20)12-18(6-8-23-12)10(3)25-14(18)16(21)22/h9,11-14H,3,5-8H2,1-2,4H3,(H,19,20)(H,21,22)/t11-,12?,13-,14?,17?,18?/m1/s1
InChIKeyOPHZCQIWVOFWFM-JQQRPBDHSA-N
XLogP1.91
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(1S)-1-[(2S)-2-carboxy-3-methyloxolan-3-yl]-2-methylpropyl]-3-methylidene-2,7-dioxaspiro[3.4]octane-1-carboxylic acid?
The IUPAC name of 8-[(1S)-1-[(2S)-2-carboxy-3-methyloxolan-3-yl]-2-methylpropyl]-3-methylidene-2,7-dioxaspiro[3.4]octane-1-carboxylic acid (CID 89222820) is 8-[(1S)-1-[(2S)-2-carboxy-3-methyloxolan-3-yl]-2-methylpropyl]-3-methylidene-2,7-dioxaspiro[3.4]octane-1-carboxylic acid.
What is the SMILES notation for 8-[(1S)-1-[(2S)-2-carboxy-3-methyloxolan-3-yl]-2-methylpropyl]-3-methylidene-2,7-dioxaspiro[3.4]octane-1-carboxylic acid?
The canonical SMILES for 8-[(1S)-1-[(2S)-2-carboxy-3-methyloxolan-3-yl]-2-methylpropyl]-3-methylidene-2,7-dioxaspiro[3.4]octane-1-carboxylic acid is C=C1OC(C(=O)O)C12CCOC2[C@@H](C(C)C)C1(C)CCO[C@@H]1C(=O)O.
What is the InChIKey of 8-[(1S)-1-[(2S)-2-carboxy-3-methyloxolan-3-yl]-2-methylpropyl]-3-methylidene-2,7-dioxaspiro[3.4]octane-1-carboxylic acid?
The InChIKey is OPHZCQIWVOFWFM-JQQRPBDHSA-N. The full InChI is InChI=1S/C18H26O7/c1-9(2)11(17(4)5-7-24-13(17)15(19)20)12-18(6-8-23-12)10(3)25-14(18)16(21)22/h9,11-14H,3,5-8H2,1-2,4H3,(H,19,20)(H,21,22)/t11-,12?,13-,14?,17?,18?/m1/s1.
What are the key properties of 8-[(1S)-1-[(2S)-2-carboxy-3-methyloxolan-3-yl]-2-methylpropyl]-3-methylidene-2,7-dioxaspiro[3.4]octane-1-carboxylic acid?
8-[(1S)-1-[(2S)-2-carboxy-3-methyloxolan-3-yl]-2-methylpropyl]-3-methylidene-2,7-dioxaspiro[3.4]octane-1-carboxylic acid has a molecular weight of 354.40 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S)-1-[(2S)-2-carboxy-3-methyloxolan-3-yl]-2-methylpropyl]-3-methylidene-2,7-dioxaspiro[3.4]octane-1-carboxylic acid is sourced from PubChem (CID 89222820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).