5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-(3-hydroxypropoxy)-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaen-16-ol

C50H56O11 — CID 162838296

About 5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-(3-hydroxypropoxy)-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaen-16-ol

5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-(3-hydroxypropoxy)-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaen-16-ol (PubChem CID 162838296) has the molecular formula C50H56O11 and a molecular weight of 832.99 g/mol. Its IUPAC name is 5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-(3-hydroxypropoxy)-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaen-16-ol.

Molecular Properties

• Compound Name: 5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-(3-hydroxypropoxy)-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaen-16-ol
• PubChem CID: 162838296
• Molecular Formula: C50H56O11
• Molecular Weight: 832.99 g/mol
• Exact Mass: 832.38
• IUPAC Name: 5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-(3-hydroxypropoxy)-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaen-16-ol
• SMILES: COCCCC1Oc2c(c3c(c4cc(O)ccc24)OCCC3)C(OCCCO)C1C1COc2c(Cc3cc(O)ccc3-c3cccc(O)c3)cc(OC3CCCC3)cc2C1O
• InChI: InChI=1S/C50H56O11/c1-56-19-6-13-43-44(50(58-21-7-18-51)45-39-12-5-20-57-48(39)40-26-34(54)15-17-38(40)49(45)61-43)42-28-59-47-31(25-36(27-41(47)46(42)55)60-35-10-2-3-11-35)22-30-24-33(53)14-16-37(30)29-8-4-9-32(52)23-29/h4,8-9,14-17,23-27,35,42-44,46,50-55H,2-3,5-7,10-13,18-22,28H2,1H3
• InChIKey: OECJVJFBDJEIJJ-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 156.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.99
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-(3-hydroxypropoxy)-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaen-16-ol?

The IUPAC name of 5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-(3-hydroxypropoxy)-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaen-16-ol (CID 162838296) is 5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-(3-hydroxypropoxy)-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaen-16-ol.

What is the SMILES notation for 5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-(3-hydroxypropoxy)-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaen-16-ol?

The canonical SMILES for 5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-(3-hydroxypropoxy)-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaen-16-ol is COCCCC1Oc2c(c3c(c4cc(O)ccc24)OCCC3)C(OCCCO)C1C1COc2c(Cc3cc(O)ccc3-c3cccc(O)c3)cc(OC3CCCC3)cc2C1O.

What is the InChIKey of 5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-(3-hydroxypropoxy)-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaen-16-ol?

The InChIKey is OECJVJFBDJEIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56O11/c1-56-19-6-13-43-44(50(58-21-7-18-51)45-39-12-5-20-57-48(39)40-26-34(54)15-17-38(40)49(45)61-43)42-28-59-47-31(25-36(27-41(47)46(42)55)60-35-10-2-3-11-35)22-30-24-33(53)14-16-37(30)29-8-4-9-32(52)23-29/h4,8-9,14-17,23-27,35,42-44,46,50-55H,2-3,5-7,10-13,18-22,28H2,1H3.

What are the key properties of 5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-(3-hydroxypropoxy)-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaen-16-ol?

5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-(3-hydroxypropoxy)-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaen-16-ol has a molecular weight of 832.99 g/mol, XLogP of 8.85, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-(3-hydroxypropoxy)-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaen-16-ol is sourced from PubChem (CID 162838296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).