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

C20H22O2S — CID 15472392

IUPAC(1S,3S,12S,16R)-16,19,19-trimethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C1=C2[C@@H]2c3ccccc3OC(=O)[C@H]2CS1
InChIInChI=1S/C20H22O2S/c1-19(2)13-8-9-20(19,3)17-16(13)15-11-6-4-5-7-14(11)22-18(21)12(15)10-23-17/h4-7,12-13,15H,8-10H2,1-3H3/t12-,13+,15+,20-/m0/s1
InChIKeyPDGCVHKSDNHPHM-IFIYUWNVSA-N
MW326.46 g/mol
LogP4.76
Rot. Bonds

About (1S,3S,12S,16R)-16,19,19-trimethyl-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,16R)-16,19,19-trimethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one (PubChem CID 15472392) has the molecular formula C20H22O2S and a molecular weight of 326.46 g/mol. Its IUPAC name is (1S,3S,12S,16R)-16,19,19-trimethyl-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,16R)-16,19,19-trimethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one
PubChem CID15472392
Molecular FormulaC20H22O2S
Molecular Weight326.46 g/mol
Exact Mass326.13
IUPAC Name(1S,3S,12S,16R)-16,19,19-trimethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C1=C2[C@@H]2c3ccccc3OC(=O)[C@H]2CS1
InChIInChI=1S/C20H22O2S/c1-19(2)13-8-9-20(19,3)17-16(13)15-11-6-4-5-7-14(11)22-18(21)12(15)10-23-17/h4-7,12-13,15H,8-10H2,1-3H3/t12-,13+,15+,20-/m0/s1
InChIKeyPDGCVHKSDNHPHM-IFIYUWNVSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3S,12S,16R)-16,19,19-trimethyl-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,16R)-16,19,19-trimethyl-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,16R)-16,19,19-trimethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one (CID 15472392) is (1S,3S,12S,16R)-16,19,19-trimethyl-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,16R)-16,19,19-trimethyl-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,16R)-16,19,19-trimethyl-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)[C@@H]2CC[C@@]1(C)C1=C2[C@@H]2c3ccccc3OC(=O)[C@H]2CS1.
What is the InChIKey of (1S,3S,12S,16R)-16,19,19-trimethyl-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 PDGCVHKSDNHPHM-IFIYUWNVSA-N. The full InChI is InChI=1S/C20H22O2S/c1-19(2)13-8-9-20(19,3)17-16(13)15-11-6-4-5-7-14(11)22-18(21)12(15)10-23-17/h4-7,12-13,15H,8-10H2,1-3H3/t12-,13+,15+,20-/m0/s1.
What are the key properties of (1S,3S,12S,16R)-16,19,19-trimethyl-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,16R)-16,19,19-trimethyl-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 326.46 g/mol, XLogP of 4.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,12S,16R)-16,19,19-trimethyl-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 15472392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).