(5R,6S,7S,15R,16R,17S)-6,16-bis[(2-methylpropan-2-yl)oxymethyl]-11-thiapentacyclo[10.7.0.02,10.05,7.015,17]nonadeca-1(12),2(10)-diene

C28H44O2S — CID 134848493

IUPAC(5R,6S,7S,15R,16R,17S)-6,16-bis[(2-methylpropan-2-yl)oxymethyl]-11-thiapentacyclo[10.7.0.02,10.05,7.015,17]nonadeca-1(12),2(10)-diene
SMILESCC(C)(C)OC[C@H]1[C@@H]2CCc3c(sc4c3CC[C@H]3[C@@H](CC4)[C@@H]3COC(C)(C)C)CC[C@@H]21
InChIInChI=1S/C28H44O2S/c1-27(2,3)29-15-23-17-7-9-21-22-10-8-18-20(24(18)16-30-28(4,5)6)12-14-26(22)31-25(21)13-11-19(17)23/h17-20,23-24H,7-16H2,1-6H3/t17-,18+,19+,20-,23+,24-
InChIKeyXYZNFZDFAGEZGJ-CYJZIJFLSA-N
MW444.73 g/mol
LogP6.86
Rot. Bonds4

About (5R,6S,7S,15R,16R,17S)-6,16-bis[(2-methylpropan-2-yl)oxymethyl]-11-thiapentacyclo[10.7.0.02,10.05,7.015,17]nonadeca-1(12),2(10)-diene

(5R,6S,7S,15R,16R,17S)-6,16-bis[(2-methylpropan-2-yl)oxymethyl]-11-thiapentacyclo[10.7.0.02,10.05,7.015,17]nonadeca-1(12),2(10)-diene (PubChem CID 134848493) has the molecular formula C28H44O2S and a molecular weight of 444.73 g/mol. Its IUPAC name is (5R,6S,7S,15R,16R,17S)-6,16-bis[(2-methylpropan-2-yl)oxymethyl]-11-thiapentacyclo[10.7.0.02,10.05,7.015,17]nonadeca-1(12),2(10)-diene.

Molecular Properties

Compound Name(5R,6S,7S,15R,16R,17S)-6,16-bis[(2-methylpropan-2-yl)oxymethyl]-11-thiapentacyclo[10.7.0.02,10.05,7.015,17]nonadeca-1(12),2(10)-diene
PubChem CID134848493
Molecular FormulaC28H44O2S
Molecular Weight444.73 g/mol
Exact Mass444.31
IUPAC Name(5R,6S,7S,15R,16R,17S)-6,16-bis[(2-methylpropan-2-yl)oxymethyl]-11-thiapentacyclo[10.7.0.02,10.05,7.015,17]nonadeca-1(12),2(10)-diene
SMILESCC(C)(C)OC[C@H]1[C@@H]2CCc3c(sc4c3CC[C@H]3[C@@H](CC4)[C@@H]3COC(C)(C)C)CC[C@@H]21
InChIInChI=1S/C28H44O2S/c1-27(2,3)29-15-23-17-7-9-21-22-10-8-18-20(24(18)16-30-28(4,5)6)12-14-26(22)31-25(21)13-11-19(17)23/h17-20,23-24H,7-16H2,1-6H3/t17-,18+,19+,20-,23+,24-
InChIKeyXYZNFZDFAGEZGJ-CYJZIJFLSA-N
XLogP6.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.73
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5R,6S,7S,15R,16R,17S)-6,16-bis[(2-methylpropan-2-yl)oxymethyl]-11-thiapentacyclo[10.7.0.02,10.05,7.015,17]nonadeca-1(12),2(10)-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S,15R,16R,17S)-6,16-bis[(2-methylpropan-2-yl)oxymethyl]-11-thiapentacyclo[10.7.0.02,10.05,7.015,17]nonadeca-1(12),2(10)-diene?
The IUPAC name of (5R,6S,7S,15R,16R,17S)-6,16-bis[(2-methylpropan-2-yl)oxymethyl]-11-thiapentacyclo[10.7.0.02,10.05,7.015,17]nonadeca-1(12),2(10)-diene (CID 134848493) is (5R,6S,7S,15R,16R,17S)-6,16-bis[(2-methylpropan-2-yl)oxymethyl]-11-thiapentacyclo[10.7.0.02,10.05,7.015,17]nonadeca-1(12),2(10)-diene.
What is the SMILES notation for (5R,6S,7S,15R,16R,17S)-6,16-bis[(2-methylpropan-2-yl)oxymethyl]-11-thiapentacyclo[10.7.0.02,10.05,7.015,17]nonadeca-1(12),2(10)-diene?
The canonical SMILES for (5R,6S,7S,15R,16R,17S)-6,16-bis[(2-methylpropan-2-yl)oxymethyl]-11-thiapentacyclo[10.7.0.02,10.05,7.015,17]nonadeca-1(12),2(10)-diene is CC(C)(C)OC[C@H]1[C@@H]2CCc3c(sc4c3CC[C@H]3[C@@H](CC4)[C@@H]3COC(C)(C)C)CC[C@@H]21.
What is the InChIKey of (5R,6S,7S,15R,16R,17S)-6,16-bis[(2-methylpropan-2-yl)oxymethyl]-11-thiapentacyclo[10.7.0.02,10.05,7.015,17]nonadeca-1(12),2(10)-diene?
The InChIKey is XYZNFZDFAGEZGJ-CYJZIJFLSA-N. The full InChI is InChI=1S/C28H44O2S/c1-27(2,3)29-15-23-17-7-9-21-22-10-8-18-20(24(18)16-30-28(4,5)6)12-14-26(22)31-25(21)13-11-19(17)23/h17-20,23-24H,7-16H2,1-6H3/t17-,18+,19+,20-,23+,24-.
What are the key properties of (5R,6S,7S,15R,16R,17S)-6,16-bis[(2-methylpropan-2-yl)oxymethyl]-11-thiapentacyclo[10.7.0.02,10.05,7.015,17]nonadeca-1(12),2(10)-diene?
(5R,6S,7S,15R,16R,17S)-6,16-bis[(2-methylpropan-2-yl)oxymethyl]-11-thiapentacyclo[10.7.0.02,10.05,7.015,17]nonadeca-1(12),2(10)-diene has a molecular weight of 444.73 g/mol, XLogP of 6.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S,15R,16R,17S)-6,16-bis[(2-methylpropan-2-yl)oxymethyl]-11-thiapentacyclo[10.7.0.02,10.05,7.015,17]nonadeca-1(12),2(10)-diene is sourced from PubChem (CID 134848493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).