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

C32H32O6 — CID 59628275

IUPAC(20S,21S)-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaen-19-ol
SMILESOC1OC2COCc3cc4ccccc4cc3COC([C@@H]1OCc1ccccc1)[C@H]2OCc1ccccc1
InChIInChI=1S/C32H32O6/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/h1-16,28-33H,17-21H2/t28?,29-,30?,31-,32?/m0/s1
InChIKeyXYOBQGCEXMTXNW-XXIFUGLNSA-N
MW512.60 g/mol
LogP5.14
Rot. Bonds6

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

(20S,21S)-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaen-19-ol (PubChem CID 59628275) has the molecular formula C32H32O6 and a molecular weight of 512.60 g/mol. Its IUPAC name is (20S,21S)-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaen-19-ol.

Molecular Properties

Compound Name(20S,21S)-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaen-19-ol
PubChem CID59628275
Molecular FormulaC32H32O6
Molecular Weight512.60 g/mol
Exact Mass512.22
IUPAC Name(20S,21S)-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaen-19-ol
SMILESOC1OC2COCc3cc4ccccc4cc3COC([C@@H]1OCc1ccccc1)[C@H]2OCc1ccccc1
InChIInChI=1S/C32H32O6/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/h1-16,28-33H,17-21H2/t28?,29-,30?,31-,32?/m0/s1
InChIKeyXYOBQGCEXMTXNW-XXIFUGLNSA-N
XLogP5.14
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (20S,21S)-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaen-19-ol?
The IUPAC name of (20S,21S)-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaen-19-ol (CID 59628275) is (20S,21S)-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaen-19-ol.
What is the SMILES notation for (20S,21S)-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaen-19-ol?
The canonical SMILES for (20S,21S)-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaen-19-ol is OC1OC2COCc3cc4ccccc4cc3COC([C@@H]1OCc1ccccc1)[C@H]2OCc1ccccc1.
What is the InChIKey of (20S,21S)-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaen-19-ol?
The InChIKey is XYOBQGCEXMTXNW-XXIFUGLNSA-N. The full InChI is InChI=1S/C32H32O6/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/h1-16,28-33H,17-21H2/t28?,29-,30?,31-,32?/m0/s1.
What are the key properties of (20S,21S)-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaen-19-ol?
(20S,21S)-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaen-19-ol has a molecular weight of 512.60 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (20S,21S)-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaen-19-ol is sourced from PubChem (CID 59628275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).