N-[(6R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

C25H29NO5 — CID 138982648

IUPACN-[(6R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESC=CC[C@H]1OC2COC(c3ccccc3)O[C@H]2C(OCc2ccccc2)C1NC(C)=O
InChIInChI=1S/C25H29NO5/c1-3-10-20-22(26-17(2)27)24(28-15-18-11-6-4-7-12-18)23-21(30-20)16-29-25(31-23)19-13-8-5-9-14-19/h3-9,11-14,20-25H,1,10,15-16H2,2H3,(H,26,27)/t20-,21?,22?,23-,24?,25?/m1/s1
InChIKeyJLZHHASVSHDIMT-KTNNQIPISA-N
MW423.51 g/mol
LogP3.53
Rot. Bonds7

About N-[(6R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

N-[(6R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (PubChem CID 138982648) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is N-[(6R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.

Molecular Properties

Compound NameN-[(6R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
PubChem CID138982648
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC NameN-[(6R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESC=CC[C@H]1OC2COC(c3ccccc3)O[C@H]2C(OCc2ccccc2)C1NC(C)=O
InChIInChI=1S/C25H29NO5/c1-3-10-20-22(26-17(2)27)24(28-15-18-11-6-4-7-12-18)23-21(30-20)16-29-25(31-23)19-13-8-5-9-14-19/h3-9,11-14,20-25H,1,10,15-16H2,2H3,(H,26,27)/t20-,21?,22?,23-,24?,25?/m1/s1
InChIKeyJLZHHASVSHDIMT-KTNNQIPISA-N
XLogP3.53
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[(6R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The IUPAC name of N-[(6R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (CID 138982648) is N-[(6R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.
What is the SMILES notation for N-[(6R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The canonical SMILES for N-[(6R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is C=CC[C@H]1OC2COC(c3ccccc3)O[C@H]2C(OCc2ccccc2)C1NC(C)=O.
What is the InChIKey of N-[(6R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The InChIKey is JLZHHASVSHDIMT-KTNNQIPISA-N. The full InChI is InChI=1S/C25H29NO5/c1-3-10-20-22(26-17(2)27)24(28-15-18-11-6-4-7-12-18)23-21(30-20)16-29-25(31-23)19-13-8-5-9-14-19/h3-9,11-14,20-25H,1,10,15-16H2,2H3,(H,26,27)/t20-,21?,22?,23-,24?,25?/m1/s1.
What are the key properties of N-[(6R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
N-[(6R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide has a molecular weight of 423.51 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is sourced from PubChem (CID 138982648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).