(1R,14S)-15,15-dimethyl-12,16-dioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaene-18,25-dione

C26H20O4 — CID 25140013

IUPAC(1R,14S)-15,15-dimethyl-12,16-dioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaene-18,25-dione
SMILESCC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@H]2c3c(ccc4ccccc34)OC[C@H]21
InChIInChI=1S/C26H20O4/c1-26(2)18-13-29-19-12-11-14-7-3-4-8-15(14)20(19)21(18)22-23(27)16-9-5-6-10-17(16)24(28)25(22)30-26/h3-12,18,21H,13H2,1-2H3/t18-,21-/m1/s1
InChIKeyVFYWRYGVBYHWMB-WIYYLYMNSA-N
MW396.44 g/mol
LogP5.07
Rot. Bonds

About (1R,14S)-15,15-dimethyl-12,16-dioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaene-18,25-dione

(1R,14S)-15,15-dimethyl-12,16-dioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaene-18,25-dione (PubChem CID 25140013) has the molecular formula C26H20O4 and a molecular weight of 396.44 g/mol. Its IUPAC name is (1R,14S)-15,15-dimethyl-12,16-dioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaene-18,25-dione.

Molecular Properties

Compound Name(1R,14S)-15,15-dimethyl-12,16-dioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaene-18,25-dione
PubChem CID25140013
Molecular FormulaC26H20O4
Molecular Weight396.44 g/mol
Exact Mass396.14
IUPAC Name(1R,14S)-15,15-dimethyl-12,16-dioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaene-18,25-dione
SMILESCC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@H]2c3c(ccc4ccccc34)OC[C@H]21
InChIInChI=1S/C26H20O4/c1-26(2)18-13-29-19-12-11-14-7-3-4-8-15(14)20(19)21(18)22-23(27)16-9-5-6-10-17(16)24(28)25(22)30-26/h3-12,18,21H,13H2,1-2H3/t18-,21-/m1/s1
InChIKeyVFYWRYGVBYHWMB-WIYYLYMNSA-N
XLogP5.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,14S)-15,15-dimethyl-12,16-dioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaene-18,25-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,14S)-15,15-dimethyl-12,16-dioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaene-18,25-dione?
The IUPAC name of (1R,14S)-15,15-dimethyl-12,16-dioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaene-18,25-dione (CID 25140013) is (1R,14S)-15,15-dimethyl-12,16-dioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaene-18,25-dione.
What is the SMILES notation for (1R,14S)-15,15-dimethyl-12,16-dioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaene-18,25-dione?
The canonical SMILES for (1R,14S)-15,15-dimethyl-12,16-dioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaene-18,25-dione is CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@H]2c3c(ccc4ccccc34)OC[C@H]21.
What is the InChIKey of (1R,14S)-15,15-dimethyl-12,16-dioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaene-18,25-dione?
The InChIKey is VFYWRYGVBYHWMB-WIYYLYMNSA-N. The full InChI is InChI=1S/C26H20O4/c1-26(2)18-13-29-19-12-11-14-7-3-4-8-15(14)20(19)21(18)22-23(27)16-9-5-6-10-17(16)24(28)25(22)30-26/h3-12,18,21H,13H2,1-2H3/t18-,21-/m1/s1.
What are the key properties of (1R,14S)-15,15-dimethyl-12,16-dioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaene-18,25-dione?
(1R,14S)-15,15-dimethyl-12,16-dioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaene-18,25-dione has a molecular weight of 396.44 g/mol, XLogP of 5.07, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14S)-15,15-dimethyl-12,16-dioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaene-18,25-dione is sourced from PubChem (CID 25140013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).