15,16-bis(benzenesulfonyl)-4,10-dimethyl-7-propan-2-yl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene

C33H30O5S2 — CID 134887755

IUPAC15,16-bis(benzenesulfonyl)-4,10-dimethyl-7-propan-2-yl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene
SMILESCC1=CC=C2C(=C3C(C)=CC=C(C(C)C)C=C13)C1OC2C(S(=O)(=O)c2ccccc2)=C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H30O5S2/c1-20(2)23-17-15-22(4)28-27(19-23)21(3)16-18-26-29(28)31-33(40(36,37)25-13-9-6-10-14-25)32(30(26)38-31)39(34,35)24-11-7-5-8-12-24/h5-20,30-31H,1-4H3
InChIKeySFPJJIIYSVGXHA-UHFFFAOYSA-N
MW570.73 g/mol
LogP6.58
Rot. Bonds5

About 15,16-bis(benzenesulfonyl)-4,10-dimethyl-7-propan-2-yl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene

15,16-bis(benzenesulfonyl)-4,10-dimethyl-7-propan-2-yl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene (PubChem CID 134887755) has the molecular formula C33H30O5S2 and a molecular weight of 570.73 g/mol. Its IUPAC name is 15,16-bis(benzenesulfonyl)-4,10-dimethyl-7-propan-2-yl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene.

Molecular Properties

Compound Name15,16-bis(benzenesulfonyl)-4,10-dimethyl-7-propan-2-yl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene
PubChem CID134887755
Molecular FormulaC33H30O5S2
Molecular Weight570.73 g/mol
Exact Mass570.15
IUPAC Name15,16-bis(benzenesulfonyl)-4,10-dimethyl-7-propan-2-yl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene
SMILESCC1=CC=C2C(=C3C(C)=CC=C(C(C)C)C=C13)C1OC2C(S(=O)(=O)c2ccccc2)=C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H30O5S2/c1-20(2)23-17-15-22(4)28-27(19-23)21(3)16-18-26-29(28)31-33(40(36,37)25-13-9-6-10-14-25)32(30(26)38-31)39(34,35)24-11-7-5-8-12-24/h5-20,30-31H,1-4H3
InChIKeySFPJJIIYSVGXHA-UHFFFAOYSA-N
XLogP6.58
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15,16-bis(benzenesulfonyl)-4,10-dimethyl-7-propan-2-yl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene with MolForge

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Related Compounds

[(1R,4R,5R,6R)-5,6-bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-en-1-yl]methanethiol
CID 399574
(1S,4R,5S)-2-(benzenesulfonyl)-5-methyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 10988709
2-(Benzenesulfonyl)-1,3-dimethoxy-4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene
CID 12109971
15,16-Bis(benzenesulfonyl)-4,6,8,10-tetramethyl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene
CID 134887600
15-(Benzenesulfonyl)-4,6,8,10-tetramethyl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene
CID 134887644
15-(Benzenesulfonyl)-4,10-dimethyl-7-propan-2-yl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene
CID 134887758
(1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,6a-tetrahydrocyclopenta[c]furan
CID 135061977
5,6-Bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 426830
[6-[2-(Benzenesulfonyl)cyclohex-2-en-1-yl]oxycyclohexen-1-yl]sulfonylbenzene
CID 10939452
(1S,4R,5R,6Z)-5-(benzenesulfonyl)-6-(benzenesulfonylmethylidene)-7-oxabicyclo[2.2.1]hept-2-ene
CID 10960069
(1R,4S,5R,6R)-5,6-bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 11025212
(1S,4R,5S,6E)-5-(benzenesulfonyl)-6-(benzenesulfonylmethylidene)-7-oxabicyclo[2.2.1]hept-2-ene
CID 11069148

Frequently Asked Questions

What is the IUPAC name of 15,16-bis(benzenesulfonyl)-4,10-dimethyl-7-propan-2-yl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene?
The IUPAC name of 15,16-bis(benzenesulfonyl)-4,10-dimethyl-7-propan-2-yl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene (CID 134887755) is 15,16-bis(benzenesulfonyl)-4,10-dimethyl-7-propan-2-yl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene.
What is the SMILES notation for 15,16-bis(benzenesulfonyl)-4,10-dimethyl-7-propan-2-yl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene?
The canonical SMILES for 15,16-bis(benzenesulfonyl)-4,10-dimethyl-7-propan-2-yl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene is CC1=CC=C2C(=C3C(C)=CC=C(C(C)C)C=C13)C1OC2C(S(=O)(=O)c2ccccc2)=C1S(=O)(=O)c1ccccc1.
What is the InChIKey of 15,16-bis(benzenesulfonyl)-4,10-dimethyl-7-propan-2-yl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene?
The InChIKey is SFPJJIIYSVGXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30O5S2/c1-20(2)23-17-15-22(4)28-27(19-23)21(3)16-18-26-29(28)31-33(40(36,37)25-13-9-6-10-14-25)32(30(26)38-31)39(34,35)24-11-7-5-8-12-24/h5-20,30-31H,1-4H3.
What are the key properties of 15,16-bis(benzenesulfonyl)-4,10-dimethyl-7-propan-2-yl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene?
15,16-bis(benzenesulfonyl)-4,10-dimethyl-7-propan-2-yl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene has a molecular weight of 570.73 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15,16-bis(benzenesulfonyl)-4,10-dimethyl-7-propan-2-yl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene is sourced from PubChem (CID 134887755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).