(1S,3aS,4S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione

C24H26O6 — CID 10364225

IUPAC(1S,3aS,4S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione
SMILESCOc1ccc([C@H]2C(=O)C[C@H]3[C@@H]2CC(=O)[C@@H]3c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C24H26O6/c1-27-19-7-5-13(9-21(19)29-3)23-15-11-18(26)24(16(15)12-17(23)25)14-6-8-20(28-2)22(10-14)30-4/h5-10,15-16,23-24H,11-12H2,1-4H3/t15-,16-,23+,24+/m0/s1
InChIKeySKAHLEJMMGQARS-QBGYIRFESA-N
MW410.47 g/mol
LogP3.77
Rot. Bonds6

About (1S,3aS,4S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione

(1S,3aS,4S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione (PubChem CID 10364225) has the molecular formula C24H26O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is (1S,3aS,4S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione.

Molecular Properties

Compound Name(1S,3aS,4S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione
PubChem CID10364225
Molecular FormulaC24H26O6
Molecular Weight410.47 g/mol
Exact Mass410.17
IUPAC Name(1S,3aS,4S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione
SMILESCOc1ccc([C@H]2C(=O)C[C@H]3[C@@H]2CC(=O)[C@@H]3c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C24H26O6/c1-27-19-7-5-13(9-21(19)29-3)23-15-11-18(26)24(16(15)12-17(23)25)14-6-8-20(28-2)22(10-14)30-4/h5-10,15-16,23-24H,11-12H2,1-4H3/t15-,16-,23+,24+/m0/s1
InChIKeySKAHLEJMMGQARS-QBGYIRFESA-N
XLogP3.77
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,4S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione?
The IUPAC name of (1S,3aS,4S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione (CID 10364225) is (1S,3aS,4S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione.
What is the SMILES notation for (1S,3aS,4S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione?
The canonical SMILES for (1S,3aS,4S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione is COc1ccc([C@H]2C(=O)C[C@H]3[C@@H]2CC(=O)[C@@H]3c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of (1S,3aS,4S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione?
The InChIKey is SKAHLEJMMGQARS-QBGYIRFESA-N. The full InChI is InChI=1S/C24H26O6/c1-27-19-7-5-13(9-21(19)29-3)23-15-11-18(26)24(16(15)12-17(23)25)14-6-8-20(28-2)22(10-14)30-4/h5-10,15-16,23-24H,11-12H2,1-4H3/t15-,16-,23+,24+/m0/s1.
What are the key properties of (1S,3aS,4S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione?
(1S,3aS,4S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione has a molecular weight of 410.47 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,4S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione is sourced from PubChem (CID 10364225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).