(19S,20S,21R)-19-fluoro-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene

C32H31FO5 — CID 123169160

IUPAC(19S,20S,21R)-19-fluoro-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene
SMILESF[C@@H]1OC2COCc3cc4ccccc4cc3COC([C@@H]2OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C32H31FO5/c33-32-31(36-18-23-11-5-2-6-12-23)30-29(35-17-22-9-3-1-4-10-22)28(38-32)21-34-19-26-15-24-13-7-8-14-25(24)16-27(26)20-37-30/h1-16,28-32H,17-21H2/t28?,29-,30?,31+,32-/m1/s1
InChIKeyGALNJWZRVRRPMF-LJNCVYGYSA-N
MW514.59 g/mol
LogP6.12
Rot. Bonds6

About (19S,20S,21R)-19-fluoro-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene

(19S,20S,21R)-19-fluoro-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene (PubChem CID 123169160) has the molecular formula C32H31FO5 and a molecular weight of 514.59 g/mol. Its IUPAC name is (19S,20S,21R)-19-fluoro-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene.

Molecular Properties

Compound Name(19S,20S,21R)-19-fluoro-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene
PubChem CID123169160
Molecular FormulaC32H31FO5
Molecular Weight514.59 g/mol
Exact Mass514.22
IUPAC Name(19S,20S,21R)-19-fluoro-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene
SMILESF[C@@H]1OC2COCc3cc4ccccc4cc3COC([C@@H]2OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C32H31FO5/c33-32-31(36-18-23-11-5-2-6-12-23)30-29(35-17-22-9-3-1-4-10-22)28(38-32)21-34-19-26-15-24-13-7-8-14-25(24)16-27(26)20-37-30/h1-16,28-32H,17-21H2/t28?,29-,30?,31+,32-/m1/s1
InChIKeyGALNJWZRVRRPMF-LJNCVYGYSA-N
XLogP6.12
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (19S,20S,21R)-19-fluoro-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19S,20S,21R)-19-fluoro-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene?
The IUPAC name of (19S,20S,21R)-19-fluoro-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene (CID 123169160) is (19S,20S,21R)-19-fluoro-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene.
What is the SMILES notation for (19S,20S,21R)-19-fluoro-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene?
The canonical SMILES for (19S,20S,21R)-19-fluoro-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene is F[C@@H]1OC2COCc3cc4ccccc4cc3COC([C@@H]2OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (19S,20S,21R)-19-fluoro-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene?
The InChIKey is GALNJWZRVRRPMF-LJNCVYGYSA-N. The full InChI is InChI=1S/C32H31FO5/c33-32-31(36-18-23-11-5-2-6-12-23)30-29(35-17-22-9-3-1-4-10-22)28(38-32)21-34-19-26-15-24-13-7-8-14-25(24)16-27(26)20-37-30/h1-16,28-32H,17-21H2/t28?,29-,30?,31+,32-/m1/s1.
What are the key properties of (19S,20S,21R)-19-fluoro-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene?
(19S,20S,21R)-19-fluoro-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene has a molecular weight of 514.59 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (19S,20S,21R)-19-fluoro-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene is sourced from PubChem (CID 123169160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).