[(1S,2R,3R,4S,5S,8R,9R,10S,11S,12R)-10-(methylsulfonyloxymethyl)-3-heptacyclo[10.6.1.15,8.02,11.03,10.04,9.013,18]icosa-6,13,15,17-tetraenyl]methyl methanesulfonate

C24H28O6S2 — CID 10838324

IUPAC[(1S,2R,3R,4S,5S,8R,9R,10S,11S,12R)-10-(methylsulfonyloxymethyl)-3-heptacyclo[10.6.1.15,8.02,11.03,10.04,9.013,18]icosa-6,13,15,17-tetraenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@]12[C@@H]3[C@@H]([C@H]4C=C[C@@H]3C4)[C@]1(COS(C)(=O)=O)[C@@H]1[C@H]2[C@@H]2C[C@H]1c1ccccc12
InChIInChI=1S/C24H28O6S2/c1-31(25,26)29-11-23-19-13-7-8-14(9-13)20(19)24(23,12-30-32(2,27)28)22-18-10-17(21(22)23)15-5-3-4-6-16(15)18/h3-8,13-14,17-22H,9-12H2,1-2H3/t13-,14+,17-,18+,19+,20-,21-,22+,23+,24-
InChIKeyDRIUSCKPZPPDKF-UQNKPGOASA-N
MW476.62 g/mol
LogP2.89
Rot. Bonds6

About [(1S,2R,3R,4S,5S,8R,9R,10S,11S,12R)-10-(methylsulfonyloxymethyl)-3-heptacyclo[10.6.1.15,8.02,11.03,10.04,9.013,18]icosa-6,13,15,17-tetraenyl]methyl methanesulfonate

[(1S,2R,3R,4S,5S,8R,9R,10S,11S,12R)-10-(methylsulfonyloxymethyl)-3-heptacyclo[10.6.1.15,8.02,11.03,10.04,9.013,18]icosa-6,13,15,17-tetraenyl]methyl methanesulfonate (PubChem CID 10838324) has the molecular formula C24H28O6S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is [(1S,2R,3R,4S,5S,8R,9R,10S,11S,12R)-10-(methylsulfonyloxymethyl)-3-heptacyclo[10.6.1.15,8.02,11.03,10.04,9.013,18]icosa-6,13,15,17-tetraenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[(1S,2R,3R,4S,5S,8R,9R,10S,11S,12R)-10-(methylsulfonyloxymethyl)-3-heptacyclo[10.6.1.15,8.02,11.03,10.04,9.013,18]icosa-6,13,15,17-tetraenyl]methyl methanesulfonate
PubChem CID10838324
Molecular FormulaC24H28O6S2
Molecular Weight476.62 g/mol
Exact Mass476.13
IUPAC Name[(1S,2R,3R,4S,5S,8R,9R,10S,11S,12R)-10-(methylsulfonyloxymethyl)-3-heptacyclo[10.6.1.15,8.02,11.03,10.04,9.013,18]icosa-6,13,15,17-tetraenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@]12[C@@H]3[C@@H]([C@H]4C=C[C@@H]3C4)[C@]1(COS(C)(=O)=O)[C@@H]1[C@H]2[C@@H]2C[C@H]1c1ccccc12
InChIInChI=1S/C24H28O6S2/c1-31(25,26)29-11-23-19-13-7-8-14(9-13)20(19)24(23,12-30-32(2,27)28)22-18-10-17(21(22)23)15-5-3-4-6-16(15)18/h3-8,13-14,17-22H,9-12H2,1-2H3/t13-,14+,17-,18+,19+,20-,21-,22+,23+,24-
InChIKeyDRIUSCKPZPPDKF-UQNKPGOASA-N
XLogP2.89
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1S,2R,3R,4S,5S,8R,9R,10S,11S,12R)-10-(methylsulfonyloxymethyl)-3-heptacyclo[10.6.1.15,8.02,11.03,10.04,9.013,18]icosa-6,13,15,17-tetraenyl]methyl methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S,5S,8R,9R,10S,11S,12R)-10-(methylsulfonyloxymethyl)-3-heptacyclo[10.6.1.15,8.02,11.03,10.04,9.013,18]icosa-6,13,15,17-tetraenyl]methyl methanesulfonate?
The IUPAC name of [(1S,2R,3R,4S,5S,8R,9R,10S,11S,12R)-10-(methylsulfonyloxymethyl)-3-heptacyclo[10.6.1.15,8.02,11.03,10.04,9.013,18]icosa-6,13,15,17-tetraenyl]methyl methanesulfonate (CID 10838324) is [(1S,2R,3R,4S,5S,8R,9R,10S,11S,12R)-10-(methylsulfonyloxymethyl)-3-heptacyclo[10.6.1.15,8.02,11.03,10.04,9.013,18]icosa-6,13,15,17-tetraenyl]methyl methanesulfonate.
What is the SMILES notation for [(1S,2R,3R,4S,5S,8R,9R,10S,11S,12R)-10-(methylsulfonyloxymethyl)-3-heptacyclo[10.6.1.15,8.02,11.03,10.04,9.013,18]icosa-6,13,15,17-tetraenyl]methyl methanesulfonate?
The canonical SMILES for [(1S,2R,3R,4S,5S,8R,9R,10S,11S,12R)-10-(methylsulfonyloxymethyl)-3-heptacyclo[10.6.1.15,8.02,11.03,10.04,9.013,18]icosa-6,13,15,17-tetraenyl]methyl methanesulfonate is CS(=O)(=O)OC[C@@]12[C@@H]3[C@@H]([C@H]4C=C[C@@H]3C4)[C@]1(COS(C)(=O)=O)[C@@H]1[C@H]2[C@@H]2C[C@H]1c1ccccc12.
What is the InChIKey of [(1S,2R,3R,4S,5S,8R,9R,10S,11S,12R)-10-(methylsulfonyloxymethyl)-3-heptacyclo[10.6.1.15,8.02,11.03,10.04,9.013,18]icosa-6,13,15,17-tetraenyl]methyl methanesulfonate?
The InChIKey is DRIUSCKPZPPDKF-UQNKPGOASA-N. The full InChI is InChI=1S/C24H28O6S2/c1-31(25,26)29-11-23-19-13-7-8-14(9-13)20(19)24(23,12-30-32(2,27)28)22-18-10-17(21(22)23)15-5-3-4-6-16(15)18/h3-8,13-14,17-22H,9-12H2,1-2H3/t13-,14+,17-,18+,19+,20-,21-,22+,23+,24-.
What are the key properties of [(1S,2R,3R,4S,5S,8R,9R,10S,11S,12R)-10-(methylsulfonyloxymethyl)-3-heptacyclo[10.6.1.15,8.02,11.03,10.04,9.013,18]icosa-6,13,15,17-tetraenyl]methyl methanesulfonate?
[(1S,2R,3R,4S,5S,8R,9R,10S,11S,12R)-10-(methylsulfonyloxymethyl)-3-heptacyclo[10.6.1.15,8.02,11.03,10.04,9.013,18]icosa-6,13,15,17-tetraenyl]methyl methanesulfonate has a molecular weight of 476.62 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4S,5S,8R,9R,10S,11S,12R)-10-(methylsulfonyloxymethyl)-3-heptacyclo[10.6.1.15,8.02,11.03,10.04,9.013,18]icosa-6,13,15,17-tetraenyl]methyl methanesulfonate is sourced from PubChem (CID 10838324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).