5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-8-methoxybicyclo[4.2.0]octa-1,3,5,7-tetraen-7-ol

C23H26O5 — CID 70837608

IUPAC5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-8-methoxybicyclo[4.2.0]octa-1,3,5,7-tetraen-7-ol
SMILESCOC1=C(O)c2c1cccc2-c1c(C)cc(OC[C@H]2COC(C)(C)O2)cc1C
InChIInChI=1S/C23H26O5/c1-13-9-15(26-11-16-12-27-23(3,4)28-16)10-14(2)19(13)17-7-6-8-18-20(17)21(24)22(18)25-5/h6-10,16,24H,11-12H2,1-5H3/t16-/m0/s1
InChIKeyJCLLZKSZACAGFO-INIZCTEOSA-N
MW382.46 g/mol
LogP4.84
Rot. Bonds5

About 5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-8-methoxybicyclo[4.2.0]octa-1,3,5,7-tetraen-7-ol

5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-8-methoxybicyclo[4.2.0]octa-1,3,5,7-tetraen-7-ol (PubChem CID 70837608) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is 5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-8-methoxybicyclo[4.2.0]octa-1,3,5,7-tetraen-7-ol.

Molecular Properties

Compound Name5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-8-methoxybicyclo[4.2.0]octa-1,3,5,7-tetraen-7-ol
PubChem CID70837608
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Name5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-8-methoxybicyclo[4.2.0]octa-1,3,5,7-tetraen-7-ol
SMILESCOC1=C(O)c2c1cccc2-c1c(C)cc(OC[C@H]2COC(C)(C)O2)cc1C
InChIInChI=1S/C23H26O5/c1-13-9-15(26-11-16-12-27-23(3,4)28-16)10-14(2)19(13)17-7-6-8-18-20(17)21(24)22(18)25-5/h6-10,16,24H,11-12H2,1-5H3/t16-/m0/s1
InChIKeyJCLLZKSZACAGFO-INIZCTEOSA-N
XLogP4.84
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-8-methoxybicyclo[4.2.0]octa-1,3,5,7-tetraen-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-8-methoxybicyclo[4.2.0]octa-1,3,5,7-tetraen-7-ol?
The IUPAC name of 5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-8-methoxybicyclo[4.2.0]octa-1,3,5,7-tetraen-7-ol (CID 70837608) is 5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-8-methoxybicyclo[4.2.0]octa-1,3,5,7-tetraen-7-ol.
What is the SMILES notation for 5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-8-methoxybicyclo[4.2.0]octa-1,3,5,7-tetraen-7-ol?
The canonical SMILES for 5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-8-methoxybicyclo[4.2.0]octa-1,3,5,7-tetraen-7-ol is COC1=C(O)c2c1cccc2-c1c(C)cc(OC[C@H]2COC(C)(C)O2)cc1C.
What is the InChIKey of 5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-8-methoxybicyclo[4.2.0]octa-1,3,5,7-tetraen-7-ol?
The InChIKey is JCLLZKSZACAGFO-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26O5/c1-13-9-15(26-11-16-12-27-23(3,4)28-16)10-14(2)19(13)17-7-6-8-18-20(17)21(24)22(18)25-5/h6-10,16,24H,11-12H2,1-5H3/t16-/m0/s1.
What are the key properties of 5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-8-methoxybicyclo[4.2.0]octa-1,3,5,7-tetraen-7-ol?
5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-8-methoxybicyclo[4.2.0]octa-1,3,5,7-tetraen-7-ol has a molecular weight of 382.46 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-8-methoxybicyclo[4.2.0]octa-1,3,5,7-tetraen-7-ol is sourced from PubChem (CID 70837608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).