2-[(3aS,4S,7S,7aR)-4-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]-N,N-dimethylacetamide

C18H29NO4 — CID 11359202

IUPAC2-[(3aS,4S,7S,7aR)-4-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]-N,N-dimethylacetamide
SMILESC=CC[C@@H]1OC[C@H](CC(=O)N(C)C)[C@H]2OC3(CCCCC3)O[C@H]21
InChIInChI=1S/C18H29NO4/c1-4-8-14-17-16(13(12-21-14)11-15(20)19(2)3)22-18(23-17)9-6-5-7-10-18/h4,13-14,16-17H,1,5-12H2,2-3H3/t13-,14-,16+,17-/m0/s1
InChIKeyYRBFGXUQFUZXKH-DIECFANBSA-N
MW323.43 g/mol
LogP2.50
Rot. Bonds4

About 2-[(3aS,4S,7S,7aR)-4-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]-N,N-dimethylacetamide

2-[(3aS,4S,7S,7aR)-4-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]-N,N-dimethylacetamide (PubChem CID 11359202) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is 2-[(3aS,4S,7S,7aR)-4-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3aS,4S,7S,7aR)-4-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]-N,N-dimethylacetamide
PubChem CID11359202
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name2-[(3aS,4S,7S,7aR)-4-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]-N,N-dimethylacetamide
SMILESC=CC[C@@H]1OC[C@H](CC(=O)N(C)C)[C@H]2OC3(CCCCC3)O[C@H]21
InChIInChI=1S/C18H29NO4/c1-4-8-14-17-16(13(12-21-14)11-15(20)19(2)3)22-18(23-17)9-6-5-7-10-18/h4,13-14,16-17H,1,5-12H2,2-3H3/t13-,14-,16+,17-/m0/s1
InChIKeyYRBFGXUQFUZXKH-DIECFANBSA-N
XLogP2.50
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4S,7S,7aR)-4-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3aS,4S,7S,7aR)-4-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]-N,N-dimethylacetamide (CID 11359202) is 2-[(3aS,4S,7S,7aR)-4-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3aS,4S,7S,7aR)-4-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3aS,4S,7S,7aR)-4-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]-N,N-dimethylacetamide is C=CC[C@@H]1OC[C@H](CC(=O)N(C)C)[C@H]2OC3(CCCCC3)O[C@H]21.
What is the InChIKey of 2-[(3aS,4S,7S,7aR)-4-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]-N,N-dimethylacetamide?
The InChIKey is YRBFGXUQFUZXKH-DIECFANBSA-N. The full InChI is InChI=1S/C18H29NO4/c1-4-8-14-17-16(13(12-21-14)11-15(20)19(2)3)22-18(23-17)9-6-5-7-10-18/h4,13-14,16-17H,1,5-12H2,2-3H3/t13-,14-,16+,17-/m0/s1.
What are the key properties of 2-[(3aS,4S,7S,7aR)-4-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]-N,N-dimethylacetamide?
2-[(3aS,4S,7S,7aR)-4-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]-N,N-dimethylacetamide has a molecular weight of 323.43 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,4S,7S,7aR)-4-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 11359202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).