(6R,8S,16S,18R)-7,17-bis(phenylmethoxymethyl)-2,12-dithiapentacyclo[11.7.0.03,11.06,8.016,18]icosa-1(13),3(11)-diene

C34H40O2S2 — CID 134848502

IUPAC(6R,8S,16S,18R)-7,17-bis(phenylmethoxymethyl)-2,12-dithiapentacyclo[11.7.0.03,11.06,8.016,18]icosa-1(13),3(11)-diene
SMILESc1ccc(COCC2[C@H]3CCC4=C(CC[C@@H]23)SC2=C(CC[C@@H]3C(COCc5ccccc5)[C@@H]3CC2)S4)cc1
InChIInChI=1S/C34H40O2S2/c1-3-7-23(8-4-1)19-35-21-29-25-11-15-31-32(16-12-26(25)29)38-34-18-14-28-27(13-17-33(34)37-31)30(28)22-36-20-24-9-5-2-6-10-24/h1-10,25-30H,11-22H2/t25-,26+,27-,28+,29?,30?
InChIKeyQBELXGMSZWUIQI-QHNOGPKKSA-N
MW544.83 g/mol
LogP9.20
Rot. Bonds8

About (6R,8S,16S,18R)-7,17-bis(phenylmethoxymethyl)-2,12-dithiapentacyclo[11.7.0.03,11.06,8.016,18]icosa-1(13),3(11)-diene

(6R,8S,16S,18R)-7,17-bis(phenylmethoxymethyl)-2,12-dithiapentacyclo[11.7.0.03,11.06,8.016,18]icosa-1(13),3(11)-diene (PubChem CID 134848502) has the molecular formula C34H40O2S2 and a molecular weight of 544.83 g/mol. Its IUPAC name is (6R,8S,16S,18R)-7,17-bis(phenylmethoxymethyl)-2,12-dithiapentacyclo[11.7.0.03,11.06,8.016,18]icosa-1(13),3(11)-diene.

Molecular Properties

Compound Name(6R,8S,16S,18R)-7,17-bis(phenylmethoxymethyl)-2,12-dithiapentacyclo[11.7.0.03,11.06,8.016,18]icosa-1(13),3(11)-diene
PubChem CID134848502
Molecular FormulaC34H40O2S2
Molecular Weight544.83 g/mol
Exact Mass544.25
IUPAC Name(6R,8S,16S,18R)-7,17-bis(phenylmethoxymethyl)-2,12-dithiapentacyclo[11.7.0.03,11.06,8.016,18]icosa-1(13),3(11)-diene
SMILESc1ccc(COCC2[C@H]3CCC4=C(CC[C@@H]23)SC2=C(CC[C@@H]3C(COCc5ccccc5)[C@@H]3CC2)S4)cc1
InChIInChI=1S/C34H40O2S2/c1-3-7-23(8-4-1)19-35-21-29-25-11-15-31-32(16-12-26(25)29)38-34-18-14-28-27(13-17-33(34)37-31)30(28)22-36-20-24-9-5-2-6-10-24/h1-10,25-30H,11-22H2/t25-,26+,27-,28+,29?,30?
InChIKeyQBELXGMSZWUIQI-QHNOGPKKSA-N
XLogP9.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.83
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6R,8S,16S,18R)-7,17-bis(phenylmethoxymethyl)-2,12-dithiapentacyclo[11.7.0.03,11.06,8.016,18]icosa-1(13),3(11)-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,8S,16S,18R)-7,17-bis(phenylmethoxymethyl)-2,12-dithiapentacyclo[11.7.0.03,11.06,8.016,18]icosa-1(13),3(11)-diene?
The IUPAC name of (6R,8S,16S,18R)-7,17-bis(phenylmethoxymethyl)-2,12-dithiapentacyclo[11.7.0.03,11.06,8.016,18]icosa-1(13),3(11)-diene (CID 134848502) is (6R,8S,16S,18R)-7,17-bis(phenylmethoxymethyl)-2,12-dithiapentacyclo[11.7.0.03,11.06,8.016,18]icosa-1(13),3(11)-diene.
What is the SMILES notation for (6R,8S,16S,18R)-7,17-bis(phenylmethoxymethyl)-2,12-dithiapentacyclo[11.7.0.03,11.06,8.016,18]icosa-1(13),3(11)-diene?
The canonical SMILES for (6R,8S,16S,18R)-7,17-bis(phenylmethoxymethyl)-2,12-dithiapentacyclo[11.7.0.03,11.06,8.016,18]icosa-1(13),3(11)-diene is c1ccc(COCC2[C@H]3CCC4=C(CC[C@@H]23)SC2=C(CC[C@@H]3C(COCc5ccccc5)[C@@H]3CC2)S4)cc1.
What is the InChIKey of (6R,8S,16S,18R)-7,17-bis(phenylmethoxymethyl)-2,12-dithiapentacyclo[11.7.0.03,11.06,8.016,18]icosa-1(13),3(11)-diene?
The InChIKey is QBELXGMSZWUIQI-QHNOGPKKSA-N. The full InChI is InChI=1S/C34H40O2S2/c1-3-7-23(8-4-1)19-35-21-29-25-11-15-31-32(16-12-26(25)29)38-34-18-14-28-27(13-17-33(34)37-31)30(28)22-36-20-24-9-5-2-6-10-24/h1-10,25-30H,11-22H2/t25-,26+,27-,28+,29?,30?.
What are the key properties of (6R,8S,16S,18R)-7,17-bis(phenylmethoxymethyl)-2,12-dithiapentacyclo[11.7.0.03,11.06,8.016,18]icosa-1(13),3(11)-diene?
(6R,8S,16S,18R)-7,17-bis(phenylmethoxymethyl)-2,12-dithiapentacyclo[11.7.0.03,11.06,8.016,18]icosa-1(13),3(11)-diene has a molecular weight of 544.83 g/mol, XLogP of 9.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8S,16S,18R)-7,17-bis(phenylmethoxymethyl)-2,12-dithiapentacyclo[11.7.0.03,11.06,8.016,18]icosa-1(13),3(11)-diene is sourced from PubChem (CID 134848502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).