(3R,4R,5S,8R)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid

C18H26O8 — CID 10067737

IUPAC(3R,4R,5S,8R)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid
SMILESC=CCCCCCCCC[C@@H]1C[C@@]2(OC(=O)[C@H](O)[C@]2(O)C(=O)O)C(=O)O1
InChIInChI=1S/C18H26O8/c1-2-3-4-5-6-7-8-9-10-12-11-17(16(23)25-12)18(24,15(21)22)13(19)14(20)26-17/h2,12-13,19,24H,1,3-11H2,(H,21,22)/t12-,13+,17-,18+/m1/s1
InChIKeyZFUPZDZSERSKNA-OBQMCUGOSA-N
MW370.40 g/mol
LogP1.08
Rot. Bonds10

About (3R,4R,5S,8R)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid

(3R,4R,5S,8R)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid (PubChem CID 10067737) has the molecular formula C18H26O8 and a molecular weight of 370.40 g/mol. Its IUPAC name is (3R,4R,5S,8R)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S,8R)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid
PubChem CID10067737
Molecular FormulaC18H26O8
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Name(3R,4R,5S,8R)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid
SMILESC=CCCCCCCCC[C@@H]1C[C@@]2(OC(=O)[C@H](O)[C@]2(O)C(=O)O)C(=O)O1
InChIInChI=1S/C18H26O8/c1-2-3-4-5-6-7-8-9-10-12-11-17(16(23)25-12)18(24,15(21)22)13(19)14(20)26-17/h2,12-13,19,24H,1,3-11H2,(H,21,22)/t12-,13+,17-,18+/m1/s1
InChIKeyZFUPZDZSERSKNA-OBQMCUGOSA-N
XLogP1.08
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,8R)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid?
The IUPAC name of (3R,4R,5S,8R)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid (CID 10067737) is (3R,4R,5S,8R)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid.
What is the SMILES notation for (3R,4R,5S,8R)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid?
The canonical SMILES for (3R,4R,5S,8R)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid is C=CCCCCCCCC[C@@H]1C[C@@]2(OC(=O)[C@H](O)[C@]2(O)C(=O)O)C(=O)O1.
What is the InChIKey of (3R,4R,5S,8R)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid?
The InChIKey is ZFUPZDZSERSKNA-OBQMCUGOSA-N. The full InChI is InChI=1S/C18H26O8/c1-2-3-4-5-6-7-8-9-10-12-11-17(16(23)25-12)18(24,15(21)22)13(19)14(20)26-17/h2,12-13,19,24H,1,3-11H2,(H,21,22)/t12-,13+,17-,18+/m1/s1.
What are the key properties of (3R,4R,5S,8R)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid?
(3R,4R,5S,8R)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid has a molecular weight of 370.40 g/mol, XLogP of 1.08, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,8R)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid is sourced from PubChem (CID 10067737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).