1-[(3aR,5R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-tris(phenylsulfanyl)ethanol

C34H34O5S3 — CID 91079536

IUPAC1-[(3aR,5R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-tris(phenylsulfanyl)ethanol
SMILESCC1(C)O[C@H]2O[C@H](C(O)C(Sc3ccccc3)(Sc3ccccc3)Sc3ccccc3)C(OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C34H34O5S3/c1-33(2)38-30-28(36-23-24-15-7-3-8-16-24)29(37-32(30)39-33)31(35)34(40-25-17-9-4-10-18-25,41-26-19-11-5-12-20-26)42-27-21-13-6-14-22-27/h3-22,28-32,35H,23H2,1-2H3/t28?,29-,30-,31?,32+/m0/s1
InChIKeyIDLSGTFCLXIAIA-ZYZOFLKDSA-N
MW618.84 g/mol
LogP7.84
Rot. Bonds11

About 1-[(3aR,5R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-tris(phenylsulfanyl)ethanol

1-[(3aR,5R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-tris(phenylsulfanyl)ethanol (PubChem CID 91079536) has the molecular formula C34H34O5S3 and a molecular weight of 618.84 g/mol. Its IUPAC name is 1-[(3aR,5R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-tris(phenylsulfanyl)ethanol.

Molecular Properties

Compound Name1-[(3aR,5R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-tris(phenylsulfanyl)ethanol
PubChem CID91079536
Molecular FormulaC34H34O5S3
Molecular Weight618.84 g/mol
Exact Mass618.16
IUPAC Name1-[(3aR,5R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-tris(phenylsulfanyl)ethanol
SMILESCC1(C)O[C@H]2O[C@H](C(O)C(Sc3ccccc3)(Sc3ccccc3)Sc3ccccc3)C(OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C34H34O5S3/c1-33(2)38-30-28(36-23-24-15-7-3-8-16-24)29(37-32(30)39-33)31(35)34(40-25-17-9-4-10-18-25,41-26-19-11-5-12-20-26)42-27-21-13-6-14-22-27/h3-22,28-32,35H,23H2,1-2H3/t28?,29-,30-,31?,32+/m0/s1
InChIKeyIDLSGTFCLXIAIA-ZYZOFLKDSA-N
XLogP7.84
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.84
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-tris(phenylsulfanyl)ethanol?
The IUPAC name of 1-[(3aR,5R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-tris(phenylsulfanyl)ethanol (CID 91079536) is 1-[(3aR,5R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-tris(phenylsulfanyl)ethanol.
What is the SMILES notation for 1-[(3aR,5R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-tris(phenylsulfanyl)ethanol?
The canonical SMILES for 1-[(3aR,5R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-tris(phenylsulfanyl)ethanol is CC1(C)O[C@H]2O[C@H](C(O)C(Sc3ccccc3)(Sc3ccccc3)Sc3ccccc3)C(OCc3ccccc3)[C@@H]2O1.
What is the InChIKey of 1-[(3aR,5R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-tris(phenylsulfanyl)ethanol?
The InChIKey is IDLSGTFCLXIAIA-ZYZOFLKDSA-N. The full InChI is InChI=1S/C34H34O5S3/c1-33(2)38-30-28(36-23-24-15-7-3-8-16-24)29(37-32(30)39-33)31(35)34(40-25-17-9-4-10-18-25,41-26-19-11-5-12-20-26)42-27-21-13-6-14-22-27/h3-22,28-32,35H,23H2,1-2H3/t28?,29-,30-,31?,32+/m0/s1.
What are the key properties of 1-[(3aR,5R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-tris(phenylsulfanyl)ethanol?
1-[(3aR,5R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-tris(phenylsulfanyl)ethanol has a molecular weight of 618.84 g/mol, XLogP of 7.84, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-tris(phenylsulfanyl)ethanol is sourced from PubChem (CID 91079536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).