(1S,3S,12R,16R)-13,13,16,19,19-pentamethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one

C22H26O2S — CID 102240488

IUPAC(1S,3S,12R,16R)-13,13,16,19,19-pentamethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one
SMILESCC1(C)SC2=C([C@@H]3c4ccccc4OC(=O)[C@@H]31)[C@H]1CC[C@]2(C)C1(C)C
InChIInChI=1S/C22H26O2S/c1-20(2)13-10-11-22(20,5)18-16(13)15-12-8-6-7-9-14(12)24-19(23)17(15)21(3,4)25-18/h6-9,13,15,17H,10-11H2,1-5H3/t13-,15+,17-,22+/m1/s1
InChIKeyCEYHSACSEACWEQ-IVBBZFSGSA-N
MW354.52 g/mol
LogP5.54
Rot. Bonds

About (1S,3S,12R,16R)-13,13,16,19,19-pentamethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one

(1S,3S,12R,16R)-13,13,16,19,19-pentamethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one (PubChem CID 102240488) has the molecular formula C22H26O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is (1S,3S,12R,16R)-13,13,16,19,19-pentamethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one.

Molecular Properties

Compound Name(1S,3S,12R,16R)-13,13,16,19,19-pentamethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one
PubChem CID102240488
Molecular FormulaC22H26O2S
Molecular Weight354.52 g/mol
Exact Mass354.17
IUPAC Name(1S,3S,12R,16R)-13,13,16,19,19-pentamethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one
SMILESCC1(C)SC2=C([C@@H]3c4ccccc4OC(=O)[C@@H]31)[C@H]1CC[C@]2(C)C1(C)C
InChIInChI=1S/C22H26O2S/c1-20(2)13-10-11-22(20,5)18-16(13)15-12-8-6-7-9-14(12)24-19(23)17(15)21(3,4)25-18/h6-9,13,15,17H,10-11H2,1-5H3/t13-,15+,17-,22+/m1/s1
InChIKeyCEYHSACSEACWEQ-IVBBZFSGSA-N
XLogP5.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (1S,3S,12R,16R)-13,13,16,19,19-pentamethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,12R,16R)-13,13,16,19,19-pentamethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one?
The IUPAC name of (1S,3S,12R,16R)-13,13,16,19,19-pentamethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one (CID 102240488) is (1S,3S,12R,16R)-13,13,16,19,19-pentamethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one.
What is the SMILES notation for (1S,3S,12R,16R)-13,13,16,19,19-pentamethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one?
The canonical SMILES for (1S,3S,12R,16R)-13,13,16,19,19-pentamethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one is CC1(C)SC2=C([C@@H]3c4ccccc4OC(=O)[C@@H]31)[C@H]1CC[C@]2(C)C1(C)C.
What is the InChIKey of (1S,3S,12R,16R)-13,13,16,19,19-pentamethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one?
The InChIKey is CEYHSACSEACWEQ-IVBBZFSGSA-N. The full InChI is InChI=1S/C22H26O2S/c1-20(2)13-10-11-22(20,5)18-16(13)15-12-8-6-7-9-14(12)24-19(23)17(15)21(3,4)25-18/h6-9,13,15,17H,10-11H2,1-5H3/t13-,15+,17-,22+/m1/s1.
What are the key properties of (1S,3S,12R,16R)-13,13,16,19,19-pentamethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one?
(1S,3S,12R,16R)-13,13,16,19,19-pentamethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one has a molecular weight of 354.52 g/mol, XLogP of 5.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,12R,16R)-13,13,16,19,19-pentamethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one is sourced from PubChem (CID 102240488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).