2-(2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl)-5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol

C47H56O7 — CID 162884709

IUPAC2-(2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl)-5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
SMILESCCC1CC(C2Cc3cc(O)c(CC(C)C)cc3-c3c(OC)cc4c(c32)CC(O)C(c2ccc3c(c2)OC2CCCCC2CC#CO3)O4)C=CC1CCO
InChIInChI=1S/C47H56O7/c1-5-28-20-31(13-12-29(28)16-17-48)35-21-33-23-38(49)34(19-27(2)3)22-36(33)46-44(51-4)26-42-37(45(35)46)25-39(50)47(54-42)32-14-15-41-43(24-32)53-40-11-7-6-9-30(40)10-8-18-52-41/h12-15,22-24,26-31,35,39-40,47-50H,5-7,9-11,16-17,19-21,25H2,1-4H3
InChIKeyMGAUDKVJTFLCPC-UHFFFAOYSA-N
MW732.96 g/mol
LogP9.23
Rot. Bonds8

About 2-(2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl)-5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol

2-(2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl)-5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol (PubChem CID 162884709) has the molecular formula C47H56O7 and a molecular weight of 732.96 g/mol. Its IUPAC name is 2-(2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl)-5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol.

Molecular Properties

Compound Name2-(2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl)-5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
PubChem CID162884709
Molecular FormulaC47H56O7
Molecular Weight732.96 g/mol
Exact Mass732.40
IUPAC Name2-(2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl)-5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
SMILESCCC1CC(C2Cc3cc(O)c(CC(C)C)cc3-c3c(OC)cc4c(c32)CC(O)C(c2ccc3c(c2)OC2CCCCC2CC#CO3)O4)C=CC1CCO
InChIInChI=1S/C47H56O7/c1-5-28-20-31(13-12-29(28)16-17-48)35-21-33-23-38(49)34(19-27(2)3)22-36(33)46-44(51-4)26-42-37(45(35)46)25-39(50)47(54-42)32-14-15-41-43(24-32)53-40-11-7-6-9-30(40)10-8-18-52-41/h12-15,22-24,26-31,35,39-40,47-50H,5-7,9-11,16-17,19-21,25H2,1-4H3
InChIKeyMGAUDKVJTFLCPC-UHFFFAOYSA-N
XLogP9.23
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.96
LogP ≤ 59.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl)-5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
The IUPAC name of 2-(2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl)-5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol (CID 162884709) is 2-(2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl)-5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol.
What is the SMILES notation for 2-(2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl)-5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
The canonical SMILES for 2-(2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl)-5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol is CCC1CC(C2Cc3cc(O)c(CC(C)C)cc3-c3c(OC)cc4c(c32)CC(O)C(c2ccc3c(c2)OC2CCCCC2CC#CO3)O4)C=CC1CCO.
What is the InChIKey of 2-(2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl)-5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
The InChIKey is MGAUDKVJTFLCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56O7/c1-5-28-20-31(13-12-29(28)16-17-48)35-21-33-23-38(49)34(19-27(2)3)22-36(33)46-44(51-4)26-42-37(45(35)46)25-39(50)47(54-42)32-14-15-41-43(24-32)53-40-11-7-6-9-30(40)10-8-18-52-41/h12-15,22-24,26-31,35,39-40,47-50H,5-7,9-11,16-17,19-21,25H2,1-4H3.
What are the key properties of 2-(2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl)-5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
2-(2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl)-5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol has a molecular weight of 732.96 g/mol, XLogP of 9.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl)-5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol is sourced from PubChem (CID 162884709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).