[(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate

C21H32O7 — CID 122545192

IUPAC[(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate
SMILESC=CC[C@@H]1O[C@@H]([C@@H](COC(C)=O)OC(C)=O)C2OC3(CCCCC3)O[C@H]2[C@H]1C
InChIInChI=1S/C21H32O7/c1-5-9-16-13(2)18-20(28-21(27-18)10-7-6-8-11-21)19(26-16)17(25-15(4)23)12-24-14(3)22/h5,13,16-20H,1,6-12H2,2-4H3/t13-,16-,17+,18-,19-,20?/m0/s1
InChIKeyVWBYYPJBNFKWBX-DUIWIXITSA-N
MW396.48 g/mol
LogP2.91
Rot. Bonds6

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

[(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate (PubChem CID 122545192) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate
PubChem CID122545192
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Name[(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate
SMILESC=CC[C@@H]1O[C@@H]([C@@H](COC(C)=O)OC(C)=O)C2OC3(CCCCC3)O[C@H]2[C@H]1C
InChIInChI=1S/C21H32O7/c1-5-9-16-13(2)18-20(28-21(27-18)10-7-6-8-11-21)19(26-16)17(25-15(4)23)12-24-14(3)22/h5,13,16-20H,1,6-12H2,2-4H3/t13-,16-,17+,18-,19-,20?/m0/s1
InChIKeyVWBYYPJBNFKWBX-DUIWIXITSA-N
XLogP2.91
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate?
The IUPAC name of [(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate (CID 122545192) is [(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate.
What is the SMILES notation for [(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate?
The canonical SMILES for [(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate is C=CC[C@@H]1O[C@@H]([C@@H](COC(C)=O)OC(C)=O)C2OC3(CCCCC3)O[C@H]2[C@H]1C.
What is the InChIKey of [(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate?
The InChIKey is VWBYYPJBNFKWBX-DUIWIXITSA-N. The full InChI is InChI=1S/C21H32O7/c1-5-9-16-13(2)18-20(28-21(27-18)10-7-6-8-11-21)19(26-16)17(25-15(4)23)12-24-14(3)22/h5,13,16-20H,1,6-12H2,2-4H3/t13-,16-,17+,18-,19-,20?/m0/s1.
What are the key properties of [(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate?
[(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate has a molecular weight of 396.48 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate is sourced from PubChem (CID 122545192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).