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

C27H26O3S — CID 134887758

IUPAC15-(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)C1C=C(S(=O)(=O)c3ccccc3)C2O1
InChIInChI=1S/C27H26O3S/c1-16(2)19-12-10-18(4)25-22(14-19)17(3)11-13-21-26(25)23-15-24(27(21)30-23)31(28,29)20-8-6-5-7-9-20/h5-16,23,27H,1-4H3
InChIKeyVUFZYFWOQJODMH-UHFFFAOYSA-N
MW430.57 g/mol
LogP5.78
Rot. Bonds3

About 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

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 (PubChem CID 134887758) has the molecular formula C27H26O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-(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 CID134887758
Molecular FormulaC27H26O3S
Molecular Weight430.57 g/mol
Exact Mass430.16
IUPAC Name15-(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)C1C=C(S(=O)(=O)c3ccccc3)C2O1
InChIInChI=1S/C27H26O3S/c1-16(2)19-12-10-18(4)25-22(14-19)17(3)11-13-21-26(25)23-15-24(27(21)30-23)31(28,29)20-8-6-5-7-9-20/h5-16,23,27H,1-4H3
InChIKeyVUFZYFWOQJODMH-UHFFFAOYSA-N
XLogP5.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

[(3S,6S)-6-ethyl-3-methoxycyclohexen-1-yl]sulfonylbenzene
CID 10356327
[(3S,6S)-3-methoxy-6-methylcyclohexen-1-yl]sulfonylbenzene
CID 11777707
(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
(2R,6R)-2-[1-(benzenesulfonyl)ethyl]-6-ethyl-5-methyl-3,6-dihydro-2H-pyran
CID 15231931
3-(benzenesulfonyl)-2-propyl-6,7,8,8a-tetrahydro-4H-chromene
CID 101805321
(1R,4R,7S)-2-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene
CID 101876039
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
15,16-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
(1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-(2-methylprop-1-enyl)-1,3a,4,5-tetrahydrocyclopenta[c]furan
CID 135061080
(1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,6a-tetrahydrocyclopenta[c]furan
CID 135061977

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CC=C2C(=C3C(C)=CC=C(C(C)C)C=C13)C1C=C(S(=O)(=O)c3ccccc3)C2O1.
What is the InChIKey of 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?
The InChIKey is VUFZYFWOQJODMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O3S/c1-16(2)19-12-10-18(4)25-22(14-19)17(3)11-13-21-26(25)23-15-24(27(21)30-23)31(28,29)20-8-6-5-7-9-20/h5-16,23,27H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 430.57 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134887758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).