(1S,4R,13S,16E,19R)-4,15,15,19-tetramethyl-5,20-dioxapentacyclo[17.8.0.04,13.06,11.021,26]heptacosa-6,8,10,16,21,23,25-heptaene

C29H36O2 — CID 10938621

IUPAC(1S,4R,13S,16E,19R)-4,15,15,19-tetramethyl-5,20-dioxapentacyclo[17.8.0.04,13.06,11.021,26]heptacosa-6,8,10,16,21,23,25-heptaene
SMILESCC1(C)/C=C/C[C@@]2(C)Oc3ccccc3C[C@@H]2CC[C@@]2(C)Oc3ccccc3C[C@@H]2C1
InChIInChI=1S/C29H36O2/c1-27(2)15-9-16-28(3)23(18-21-10-5-7-12-25(21)30-28)14-17-29(4)24(20-27)19-22-11-6-8-13-26(22)31-29/h5-13,15,23-24H,14,16-20H2,1-4H3/b15-9+/t23-,24+,28+,29+/m0/s1
InChIKeyISSPUSZYYOWQJE-LBGGBEFWSA-N
MW416.61 g/mol
LogP7.16
Rot. Bonds

About (1S,4R,13S,16E,19R)-4,15,15,19-tetramethyl-5,20-dioxapentacyclo[17.8.0.04,13.06,11.021,26]heptacosa-6,8,10,16,21,23,25-heptaene

(1S,4R,13S,16E,19R)-4,15,15,19-tetramethyl-5,20-dioxapentacyclo[17.8.0.04,13.06,11.021,26]heptacosa-6,8,10,16,21,23,25-heptaene (PubChem CID 10938621) has the molecular formula C29H36O2 and a molecular weight of 416.61 g/mol. Its IUPAC name is (1S,4R,13S,16E,19R)-4,15,15,19-tetramethyl-5,20-dioxapentacyclo[17.8.0.04,13.06,11.021,26]heptacosa-6,8,10,16,21,23,25-heptaene.

Molecular Properties

Compound Name(1S,4R,13S,16E,19R)-4,15,15,19-tetramethyl-5,20-dioxapentacyclo[17.8.0.04,13.06,11.021,26]heptacosa-6,8,10,16,21,23,25-heptaene
PubChem CID10938621
Molecular FormulaC29H36O2
Molecular Weight416.61 g/mol
Exact Mass416.27
IUPAC Name(1S,4R,13S,16E,19R)-4,15,15,19-tetramethyl-5,20-dioxapentacyclo[17.8.0.04,13.06,11.021,26]heptacosa-6,8,10,16,21,23,25-heptaene
SMILESCC1(C)/C=C/C[C@@]2(C)Oc3ccccc3C[C@@H]2CC[C@@]2(C)Oc3ccccc3C[C@@H]2C1
InChIInChI=1S/C29H36O2/c1-27(2)15-9-16-28(3)23(18-21-10-5-7-12-25(21)30-28)14-17-29(4)24(20-27)19-22-11-6-8-13-26(22)31-29/h5-13,15,23-24H,14,16-20H2,1-4H3/b15-9+/t23-,24+,28+,29+/m0/s1
InChIKeyISSPUSZYYOWQJE-LBGGBEFWSA-N
XLogP7.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4R,13S,16E,19R)-4,15,15,19-tetramethyl-5,20-dioxapentacyclo[17.8.0.04,13.06,11.021,26]heptacosa-6,8,10,16,21,23,25-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,13S,16E,19R)-4,15,15,19-tetramethyl-5,20-dioxapentacyclo[17.8.0.04,13.06,11.021,26]heptacosa-6,8,10,16,21,23,25-heptaene?
The IUPAC name of (1S,4R,13S,16E,19R)-4,15,15,19-tetramethyl-5,20-dioxapentacyclo[17.8.0.04,13.06,11.021,26]heptacosa-6,8,10,16,21,23,25-heptaene (CID 10938621) is (1S,4R,13S,16E,19R)-4,15,15,19-tetramethyl-5,20-dioxapentacyclo[17.8.0.04,13.06,11.021,26]heptacosa-6,8,10,16,21,23,25-heptaene.
What is the SMILES notation for (1S,4R,13S,16E,19R)-4,15,15,19-tetramethyl-5,20-dioxapentacyclo[17.8.0.04,13.06,11.021,26]heptacosa-6,8,10,16,21,23,25-heptaene?
The canonical SMILES for (1S,4R,13S,16E,19R)-4,15,15,19-tetramethyl-5,20-dioxapentacyclo[17.8.0.04,13.06,11.021,26]heptacosa-6,8,10,16,21,23,25-heptaene is CC1(C)/C=C/C[C@@]2(C)Oc3ccccc3C[C@@H]2CC[C@@]2(C)Oc3ccccc3C[C@@H]2C1.
What is the InChIKey of (1S,4R,13S,16E,19R)-4,15,15,19-tetramethyl-5,20-dioxapentacyclo[17.8.0.04,13.06,11.021,26]heptacosa-6,8,10,16,21,23,25-heptaene?
The InChIKey is ISSPUSZYYOWQJE-LBGGBEFWSA-N. The full InChI is InChI=1S/C29H36O2/c1-27(2)15-9-16-28(3)23(18-21-10-5-7-12-25(21)30-28)14-17-29(4)24(20-27)19-22-11-6-8-13-26(22)31-29/h5-13,15,23-24H,14,16-20H2,1-4H3/b15-9+/t23-,24+,28+,29+/m0/s1.
What are the key properties of (1S,4R,13S,16E,19R)-4,15,15,19-tetramethyl-5,20-dioxapentacyclo[17.8.0.04,13.06,11.021,26]heptacosa-6,8,10,16,21,23,25-heptaene?
(1S,4R,13S,16E,19R)-4,15,15,19-tetramethyl-5,20-dioxapentacyclo[17.8.0.04,13.06,11.021,26]heptacosa-6,8,10,16,21,23,25-heptaene has a molecular weight of 416.61 g/mol, XLogP of 7.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,13S,16E,19R)-4,15,15,19-tetramethyl-5,20-dioxapentacyclo[17.8.0.04,13.06,11.021,26]heptacosa-6,8,10,16,21,23,25-heptaene is sourced from PubChem (CID 10938621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).