(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-trityloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

C29H32O5 — CID 12897879

IUPAC(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-trityloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESCO[C@@H]1O[C@@H](C)[C@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C29H32O5/c1-20-24(25-26(27(30-4)31-20)33-28(2,3)32-25)34-29(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-20,24-27H,1-4H3/t20-,24-,25+,26+,27+/m0/s1
InChIKeyRQOQXRUFKVCSTP-CMKGNXEASA-N
MW460.57 g/mol
LogP5.28
Rot. Bonds6

About (3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-trityloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-trityloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (PubChem CID 12897879) has the molecular formula C29H32O5 and a molecular weight of 460.57 g/mol. Its IUPAC name is (3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-trityloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.

Molecular Properties

Compound Name(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-trityloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
PubChem CID12897879
Molecular FormulaC29H32O5
Molecular Weight460.57 g/mol
Exact Mass460.22
IUPAC Name(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-trityloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESCO[C@@H]1O[C@@H](C)[C@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C29H32O5/c1-20-24(25-26(27(30-4)31-20)33-28(2,3)32-25)34-29(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-20,24-27H,1-4H3/t20-,24-,25+,26+,27+/m0/s1
InChIKeyRQOQXRUFKVCSTP-CMKGNXEASA-N
XLogP5.28
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-trityloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-trityloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The IUPAC name of (3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-trityloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (CID 12897879) is (3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-trityloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.
What is the SMILES notation for (3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-trityloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The canonical SMILES for (3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-trityloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is CO[C@@H]1O[C@@H](C)[C@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-trityloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The InChIKey is RQOQXRUFKVCSTP-CMKGNXEASA-N. The full InChI is InChI=1S/C29H32O5/c1-20-24(25-26(27(30-4)31-20)33-28(2,3)32-25)34-29(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-20,24-27H,1-4H3/t20-,24-,25+,26+,27+/m0/s1.
What are the key properties of (3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-trityloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-trityloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran has a molecular weight of 460.57 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-trityloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is sourced from PubChem (CID 12897879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).