(3R)-3-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]hexanedioic acid

C22H32O9 — CID 122514728

IUPAC(3R)-3-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]hexanedioic acid
SMILESC=CC[C@@H]1O[C@@H]([C@H](CCC(=O)O)CC(=O)O)[C@H]2OC3(CCCCC3)O[C@H]2[C@H]1OC(C)=O
InChIInChI=1S/C22H32O9/c1-3-7-15-19(28-13(2)23)21-20(30-22(31-21)10-5-4-6-11-22)18(29-15)14(12-17(26)27)8-9-16(24)25/h3,14-15,18-21H,1,4-12H2,2H3,(H,24,25)(H,26,27)/t14-,15+,18+,19+,20-,21+/m1/s1
InChIKeyYNXIXFDYVGITJD-OCDKWSBESA-N
MW440.49 g/mol
LogP2.66
Rot. Bonds9

About (3R)-3-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]hexanedioic acid

(3R)-3-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]hexanedioic acid (PubChem CID 122514728) has the molecular formula C22H32O9 and a molecular weight of 440.49 g/mol. Its IUPAC name is (3R)-3-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]hexanedioic acid.

Molecular Properties

Compound Name(3R)-3-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]hexanedioic acid
PubChem CID122514728
Molecular FormulaC22H32O9
Molecular Weight440.49 g/mol
Exact Mass440.20
IUPAC Name(3R)-3-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]hexanedioic acid
SMILESC=CC[C@@H]1O[C@@H]([C@H](CCC(=O)O)CC(=O)O)[C@H]2OC3(CCCCC3)O[C@H]2[C@H]1OC(C)=O
InChIInChI=1S/C22H32O9/c1-3-7-15-19(28-13(2)23)21-20(30-22(31-21)10-5-4-6-11-22)18(29-15)14(12-17(26)27)8-9-16(24)25/h3,14-15,18-21H,1,4-12H2,2H3,(H,24,25)(H,26,27)/t14-,15+,18+,19+,20-,21+/m1/s1
InChIKeyYNXIXFDYVGITJD-OCDKWSBESA-N
XLogP2.66
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R)-3-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]hexanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]hexanedioic acid?
The IUPAC name of (3R)-3-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]hexanedioic acid (CID 122514728) is (3R)-3-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]hexanedioic acid.
What is the SMILES notation for (3R)-3-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]hexanedioic acid?
The canonical SMILES for (3R)-3-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]hexanedioic acid is C=CC[C@@H]1O[C@@H]([C@H](CCC(=O)O)CC(=O)O)[C@H]2OC3(CCCCC3)O[C@H]2[C@H]1OC(C)=O.
What is the InChIKey of (3R)-3-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]hexanedioic acid?
The InChIKey is YNXIXFDYVGITJD-OCDKWSBESA-N. The full InChI is InChI=1S/C22H32O9/c1-3-7-15-19(28-13(2)23)21-20(30-22(31-21)10-5-4-6-11-22)18(29-15)14(12-17(26)27)8-9-16(24)25/h3,14-15,18-21H,1,4-12H2,2H3,(H,24,25)(H,26,27)/t14-,15+,18+,19+,20-,21+/m1/s1.
What are the key properties of (3R)-3-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]hexanedioic acid?
(3R)-3-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]hexanedioic acid has a molecular weight of 440.49 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]hexanedioic acid is sourced from PubChem (CID 122514728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).