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

C21H24O2S — CID 102240480

IUPAC(1S,3S,12S,13S,16R)-13,16,19,19-tetramethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one
SMILESC[C@@H]1SC2=C([C@@H]3c4ccccc4OC(=O)[C@@H]13)[C@H]1CC[C@]2(C)C1(C)C
InChIInChI=1S/C21H24O2S/c1-11-15-16(12-7-5-6-8-14(12)23-19(15)22)17-13-9-10-21(4,18(17)24-11)20(13,2)3/h5-8,11,13,15-16H,9-10H2,1-4H3/t11-,13+,15-,16+,21-/m0/s1
InChIKeyXOWCKQUGQSUHEY-IXWWQLASSA-N
MW340.49 g/mol
LogP5.15
Rot. Bonds

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

(1S,3S,12S,13S,16R)-13,16,19,19-tetramethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one (PubChem CID 102240480) has the molecular formula C21H24O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is (1S,3S,12S,13S,16R)-13,16,19,19-tetramethyl-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,12S,13S,16R)-13,16,19,19-tetramethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one
PubChem CID102240480
Molecular FormulaC21H24O2S
Molecular Weight340.49 g/mol
Exact Mass340.15
IUPAC Name(1S,3S,12S,13S,16R)-13,16,19,19-tetramethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one
SMILESC[C@@H]1SC2=C([C@@H]3c4ccccc4OC(=O)[C@@H]13)[C@H]1CC[C@]2(C)C1(C)C
InChIInChI=1S/C21H24O2S/c1-11-15-16(12-7-5-6-8-14(12)23-19(15)22)17-13-9-10-21(4,18(17)24-11)20(13,2)3/h5-8,11,13,15-16H,9-10H2,1-4H3/t11-,13+,15-,16+,21-/m0/s1
InChIKeyXOWCKQUGQSUHEY-IXWWQLASSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3S,12S,13S,16R)-13,16,19,19-tetramethyl-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,12S,13S,16R)-13,16,19,19-tetramethyl-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,12S,13S,16R)-13,16,19,19-tetramethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one (CID 102240480) is (1S,3S,12S,13S,16R)-13,16,19,19-tetramethyl-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,12S,13S,16R)-13,16,19,19-tetramethyl-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,12S,13S,16R)-13,16,19,19-tetramethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one is C[C@@H]1SC2=C([C@@H]3c4ccccc4OC(=O)[C@@H]13)[C@H]1CC[C@]2(C)C1(C)C.
What is the InChIKey of (1S,3S,12S,13S,16R)-13,16,19,19-tetramethyl-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 XOWCKQUGQSUHEY-IXWWQLASSA-N. The full InChI is InChI=1S/C21H24O2S/c1-11-15-16(12-7-5-6-8-14(12)23-19(15)22)17-13-9-10-21(4,18(17)24-11)20(13,2)3/h5-8,11,13,15-16H,9-10H2,1-4H3/t11-,13+,15-,16+,21-/m0/s1.
What are the key properties of (1S,3S,12S,13S,16R)-13,16,19,19-tetramethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one?
(1S,3S,12S,13S,16R)-13,16,19,19-tetramethyl-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 340.49 g/mol, XLogP of 5.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,12S,13S,16R)-13,16,19,19-tetramethyl-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 102240480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).