(3aR,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol

C28H28O4 — CID 10884464

IUPAC(3aR,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)C(COC(c1ccccc1)(c1ccccc1)c1ccccc1)=C[C@@H]2O
InChIInChI=1S/C28H28O4/c1-27(2)31-25-20(18-24(29)26(25)32-27)19-30-28(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18,24-26,29H,19H2,1-2H3/t24-,25+,26-/m0/s1
InChIKeyHZWCKFPVWSCREB-NXCFDTQHSA-N
MW428.53 g/mol
LogP4.82
Rot. Bonds6

About (3aR,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol

(3aR,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol (PubChem CID 10884464) has the molecular formula C28H28O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is (3aR,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
PubChem CID10884464
Molecular FormulaC28H28O4
Molecular Weight428.53 g/mol
Exact Mass428.20
IUPAC Name(3aR,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)C(COC(c1ccccc1)(c1ccccc1)c1ccccc1)=C[C@@H]2O
InChIInChI=1S/C28H28O4/c1-27(2)31-25-20(18-24(29)26(25)32-27)19-30-28(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18,24-26,29H,19H2,1-2H3/t24-,25+,26-/m0/s1
InChIKeyHZWCKFPVWSCREB-NXCFDTQHSA-N
XLogP4.82
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol (CID 10884464) is (3aR,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol is CC1(C)O[C@@H]2[C@H](O1)C(COC(c1ccccc1)(c1ccccc1)c1ccccc1)=C[C@@H]2O.
What is the InChIKey of (3aR,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol?
The InChIKey is HZWCKFPVWSCREB-NXCFDTQHSA-N. The full InChI is InChI=1S/C28H28O4/c1-27(2)31-25-20(18-24(29)26(25)32-27)19-30-28(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18,24-26,29H,19H2,1-2H3/t24-,25+,26-/m0/s1.
What are the key properties of (3aR,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol?
(3aR,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol has a molecular weight of 428.53 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol is sourced from PubChem (CID 10884464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).