(3aS,6aS)-2,2-dimethyl-5-naphthalen-1-yl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one

C38H32O4 — CID 154708897

IUPAC(3aS,6aS)-2,2-dimethyl-5-naphthalen-1-yl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one
SMILESCC1(C)O[C@H]2C=C(c3cccc4ccccc34)C(=O)[C@@]2(COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C38H32O4/c1-36(2)41-34-25-33(32-24-14-16-27-15-12-13-23-31(27)32)35(39)37(34,42-36)26-40-38(28-17-6-3-7-18-28,29-19-8-4-9-20-29)30-21-10-5-11-22-30/h3-25,34H,26H2,1-2H3/t34-,37-/m0/s1
InChIKeyUZBINWBWCGMJJX-UNVMMQEESA-N
MW552.67 g/mol
LogP7.70
Rot. Bonds7

About (3aS,6aS)-2,2-dimethyl-5-naphthalen-1-yl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one

(3aS,6aS)-2,2-dimethyl-5-naphthalen-1-yl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one (PubChem CID 154708897) has the molecular formula C38H32O4 and a molecular weight of 552.67 g/mol. Its IUPAC name is (3aS,6aS)-2,2-dimethyl-5-naphthalen-1-yl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aS,6aS)-2,2-dimethyl-5-naphthalen-1-yl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one
PubChem CID154708897
Molecular FormulaC38H32O4
Molecular Weight552.67 g/mol
Exact Mass552.23
IUPAC Name(3aS,6aS)-2,2-dimethyl-5-naphthalen-1-yl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one
SMILESCC1(C)O[C@H]2C=C(c3cccc4ccccc34)C(=O)[C@@]2(COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C38H32O4/c1-36(2)41-34-25-33(32-24-14-16-27-15-12-13-23-31(27)32)35(39)37(34,42-36)26-40-38(28-17-6-3-7-18-28,29-19-8-4-9-20-29)30-21-10-5-11-22-30/h3-25,34H,26H2,1-2H3/t34-,37-/m0/s1
InChIKeyUZBINWBWCGMJJX-UNVMMQEESA-N
XLogP7.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2,2-dimethyl-5-naphthalen-1-yl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of (3aS,6aS)-2,2-dimethyl-5-naphthalen-1-yl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one (CID 154708897) is (3aS,6aS)-2,2-dimethyl-5-naphthalen-1-yl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one.
What is the SMILES notation for (3aS,6aS)-2,2-dimethyl-5-naphthalen-1-yl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for (3aS,6aS)-2,2-dimethyl-5-naphthalen-1-yl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one is CC1(C)O[C@H]2C=C(c3cccc4ccccc34)C(=O)[C@@]2(COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of (3aS,6aS)-2,2-dimethyl-5-naphthalen-1-yl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one?
The InChIKey is UZBINWBWCGMJJX-UNVMMQEESA-N. The full InChI is InChI=1S/C38H32O4/c1-36(2)41-34-25-33(32-24-14-16-27-15-12-13-23-31(27)32)35(39)37(34,42-36)26-40-38(28-17-6-3-7-18-28,29-19-8-4-9-20-29)30-21-10-5-11-22-30/h3-25,34H,26H2,1-2H3/t34-,37-/m0/s1.
What are the key properties of (3aS,6aS)-2,2-dimethyl-5-naphthalen-1-yl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one?
(3aS,6aS)-2,2-dimethyl-5-naphthalen-1-yl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one has a molecular weight of 552.67 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2,2-dimethyl-5-naphthalen-1-yl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 154708897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).