(4S,7E,11E,15E)-19-hydroxy-3,3,7,11,15-pentamethyl-2-oxatricyclo[16.3.1.04,21]docosa-1(21),7,11,15,18-pentaene-20,22-dione

C26H34O4 — CID 101286250

IUPAC(4S,7E,11E,15E)-19-hydroxy-3,3,7,11,15-pentamethyl-2-oxatricyclo[16.3.1.04,21]docosa-1(21),7,11,15,18-pentaene-20,22-dione
SMILESC/C1=C\CC/C(C)=C/CC2=C(O)C(=O)C3=C(OC(C)(C)[C@H]3CC/C(C)=C/CC1)C2=O
InChIInChI=1S/C26H34O4/c1-16-8-6-10-17(2)12-14-19-22(27)24(29)21-20(15-13-18(3)11-7-9-16)26(4,5)30-25(21)23(19)28/h8,11-12,20,27H,6-7,9-10,13-15H2,1-5H3/b16-8+,17-12+,18-11+/t20-/m0/s1
InChIKeyHNZJHYHUUDPPHQ-YAYCPBPMSA-N
MW410.55 g/mol
LogP6.21
Rot. Bonds

About (4S,7E,11E,15E)-19-hydroxy-3,3,7,11,15-pentamethyl-2-oxatricyclo[16.3.1.04,21]docosa-1(21),7,11,15,18-pentaene-20,22-dione

(4S,7E,11E,15E)-19-hydroxy-3,3,7,11,15-pentamethyl-2-oxatricyclo[16.3.1.04,21]docosa-1(21),7,11,15,18-pentaene-20,22-dione (PubChem CID 101286250) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is (4S,7E,11E,15E)-19-hydroxy-3,3,7,11,15-pentamethyl-2-oxatricyclo[16.3.1.04,21]docosa-1(21),7,11,15,18-pentaene-20,22-dione.

Molecular Properties

Compound Name(4S,7E,11E,15E)-19-hydroxy-3,3,7,11,15-pentamethyl-2-oxatricyclo[16.3.1.04,21]docosa-1(21),7,11,15,18-pentaene-20,22-dione
PubChem CID101286250
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name(4S,7E,11E,15E)-19-hydroxy-3,3,7,11,15-pentamethyl-2-oxatricyclo[16.3.1.04,21]docosa-1(21),7,11,15,18-pentaene-20,22-dione
SMILESC/C1=C\CC/C(C)=C/CC2=C(O)C(=O)C3=C(OC(C)(C)[C@H]3CC/C(C)=C/CC1)C2=O
InChIInChI=1S/C26H34O4/c1-16-8-6-10-17(2)12-14-19-22(27)24(29)21-20(15-13-18(3)11-7-9-16)26(4,5)30-25(21)23(19)28/h8,11-12,20,27H,6-7,9-10,13-15H2,1-5H3/b16-8+,17-12+,18-11+/t20-/m0/s1
InChIKeyHNZJHYHUUDPPHQ-YAYCPBPMSA-N
XLogP6.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,7E,11E,15E)-19-hydroxy-3,3,7,11,15-pentamethyl-2-oxatricyclo[16.3.1.04,21]docosa-1(21),7,11,15,18-pentaene-20,22-dione?
The IUPAC name of (4S,7E,11E,15E)-19-hydroxy-3,3,7,11,15-pentamethyl-2-oxatricyclo[16.3.1.04,21]docosa-1(21),7,11,15,18-pentaene-20,22-dione (CID 101286250) is (4S,7E,11E,15E)-19-hydroxy-3,3,7,11,15-pentamethyl-2-oxatricyclo[16.3.1.04,21]docosa-1(21),7,11,15,18-pentaene-20,22-dione.
What is the SMILES notation for (4S,7E,11E,15E)-19-hydroxy-3,3,7,11,15-pentamethyl-2-oxatricyclo[16.3.1.04,21]docosa-1(21),7,11,15,18-pentaene-20,22-dione?
The canonical SMILES for (4S,7E,11E,15E)-19-hydroxy-3,3,7,11,15-pentamethyl-2-oxatricyclo[16.3.1.04,21]docosa-1(21),7,11,15,18-pentaene-20,22-dione is C/C1=C\CC/C(C)=C/CC2=C(O)C(=O)C3=C(OC(C)(C)[C@H]3CC/C(C)=C/CC1)C2=O.
What is the InChIKey of (4S,7E,11E,15E)-19-hydroxy-3,3,7,11,15-pentamethyl-2-oxatricyclo[16.3.1.04,21]docosa-1(21),7,11,15,18-pentaene-20,22-dione?
The InChIKey is HNZJHYHUUDPPHQ-YAYCPBPMSA-N. The full InChI is InChI=1S/C26H34O4/c1-16-8-6-10-17(2)12-14-19-22(27)24(29)21-20(15-13-18(3)11-7-9-16)26(4,5)30-25(21)23(19)28/h8,11-12,20,27H,6-7,9-10,13-15H2,1-5H3/b16-8+,17-12+,18-11+/t20-/m0/s1.
What are the key properties of (4S,7E,11E,15E)-19-hydroxy-3,3,7,11,15-pentamethyl-2-oxatricyclo[16.3.1.04,21]docosa-1(21),7,11,15,18-pentaene-20,22-dione?
(4S,7E,11E,15E)-19-hydroxy-3,3,7,11,15-pentamethyl-2-oxatricyclo[16.3.1.04,21]docosa-1(21),7,11,15,18-pentaene-20,22-dione has a molecular weight of 410.55 g/mol, XLogP of 6.21, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7E,11E,15E)-19-hydroxy-3,3,7,11,15-pentamethyl-2-oxatricyclo[16.3.1.04,21]docosa-1(21),7,11,15,18-pentaene-20,22-dione is sourced from PubChem (CID 101286250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).