(1R,2R,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,9,9-trimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one

C23H36O8 — CID 101250256

IUPAC(1R,2R,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,9,9-trimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one
SMILESCOC1([C@H](O)C(C)C)C[C@H]2[C@@H](O1)[C@H]1C(C3OCC(C)(C)CO3)=C[C@@H]2C(=O)C1(OC)OC
InChIInChI=1S/C23H36O8/c1-12(2)18(24)22(26-5)9-15-13-8-14(20-29-10-21(3,4)11-30-20)16(17(15)31-22)23(27-6,28-7)19(13)25/h8,12-13,15-18,20,24H,9-11H2,1-7H3/t13-,15+,16+,17+,18+,22?/m0/s1
InChIKeyZGXQQDDVWUZNHK-ZAGXWNNSSA-N
MW440.53 g/mol
LogP1.89
Rot. Bonds6

About (1R,2R,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,9,9-trimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one

(1R,2R,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,9,9-trimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one (PubChem CID 101250256) has the molecular formula C23H36O8 and a molecular weight of 440.53 g/mol. Its IUPAC name is (1R,2R,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,9,9-trimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one.

Molecular Properties

Compound Name(1R,2R,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,9,9-trimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one
PubChem CID101250256
Molecular FormulaC23H36O8
Molecular Weight440.53 g/mol
Exact Mass440.24
IUPAC Name(1R,2R,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,9,9-trimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one
SMILESCOC1([C@H](O)C(C)C)C[C@H]2[C@@H](O1)[C@H]1C(C3OCC(C)(C)CO3)=C[C@@H]2C(=O)C1(OC)OC
InChIInChI=1S/C23H36O8/c1-12(2)18(24)22(26-5)9-15-13-8-14(20-29-10-21(3,4)11-30-20)16(17(15)31-22)23(27-6,28-7)19(13)25/h8,12-13,15-18,20,24H,9-11H2,1-7H3/t13-,15+,16+,17+,18+,22?/m0/s1
InChIKeyZGXQQDDVWUZNHK-ZAGXWNNSSA-N
XLogP1.89
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,9,9-trimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one?
The IUPAC name of (1R,2R,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,9,9-trimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one (CID 101250256) is (1R,2R,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,9,9-trimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one.
What is the SMILES notation for (1R,2R,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,9,9-trimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one?
The canonical SMILES for (1R,2R,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,9,9-trimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one is COC1([C@H](O)C(C)C)C[C@H]2[C@@H](O1)[C@H]1C(C3OCC(C)(C)CO3)=C[C@@H]2C(=O)C1(OC)OC.
What is the InChIKey of (1R,2R,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,9,9-trimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one?
The InChIKey is ZGXQQDDVWUZNHK-ZAGXWNNSSA-N. The full InChI is InChI=1S/C23H36O8/c1-12(2)18(24)22(26-5)9-15-13-8-14(20-29-10-21(3,4)11-30-20)16(17(15)31-22)23(27-6,28-7)19(13)25/h8,12-13,15-18,20,24H,9-11H2,1-7H3/t13-,15+,16+,17+,18+,22?/m0/s1.
What are the key properties of (1R,2R,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,9,9-trimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one?
(1R,2R,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,9,9-trimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one has a molecular weight of 440.53 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,9,9-trimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one is sourced from PubChem (CID 101250256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).