(1S,7R,11R,12R)-9,9,14,14-tetramethyl-3,5,8,10,13,15-hexaoxatetracyclo[10.3.0.02,6.07,11]pentadecane-4-thione

C13H18O6S — CID 138972120

IUPAC(1S,7R,11R,12R)-9,9,14,14-tetramethyl-3,5,8,10,13,15-hexaoxatetracyclo[10.3.0.02,6.07,11]pentadecane-4-thione
SMILESCC1(C)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3C3OC(=S)OC3[C@H]2O1
InChIInChI=1S/C13H18O6S/c1-12(2)16-7-5-6(15-11(20)14-5)8-10(9(7)18-12)19-13(3,4)17-8/h5-10H,1-4H3/t5?,6?,7-,8+,9-,10-/m0/s1
InChIKeyPDBDIWWZSBHPJA-JIKFUSCKSA-N
MW302.35 g/mol
LogP1.11
Rot. Bonds

About (1S,7R,11R,12R)-9,9,14,14-tetramethyl-3,5,8,10,13,15-hexaoxatetracyclo[10.3.0.02,6.07,11]pentadecane-4-thione

(1S,7R,11R,12R)-9,9,14,14-tetramethyl-3,5,8,10,13,15-hexaoxatetracyclo[10.3.0.02,6.07,11]pentadecane-4-thione (PubChem CID 138972120) has the molecular formula C13H18O6S and a molecular weight of 302.35 g/mol. Its IUPAC name is (1S,7R,11R,12R)-9,9,14,14-tetramethyl-3,5,8,10,13,15-hexaoxatetracyclo[10.3.0.02,6.07,11]pentadecane-4-thione.

Molecular Properties

Compound Name(1S,7R,11R,12R)-9,9,14,14-tetramethyl-3,5,8,10,13,15-hexaoxatetracyclo[10.3.0.02,6.07,11]pentadecane-4-thione
PubChem CID138972120
Molecular FormulaC13H18O6S
Molecular Weight302.35 g/mol
Exact Mass302.08
IUPAC Name(1S,7R,11R,12R)-9,9,14,14-tetramethyl-3,5,8,10,13,15-hexaoxatetracyclo[10.3.0.02,6.07,11]pentadecane-4-thione
SMILESCC1(C)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3C3OC(=S)OC3[C@H]2O1
InChIInChI=1S/C13H18O6S/c1-12(2)16-7-5-6(15-11(20)14-5)8-10(9(7)18-12)19-13(3,4)17-8/h5-10H,1-4H3/t5?,6?,7-,8+,9-,10-/m0/s1
InChIKeyPDBDIWWZSBHPJA-JIKFUSCKSA-N
XLogP1.11
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,7R,11R,12R)-9,9,14,14-tetramethyl-3,5,8,10,13,15-hexaoxatetracyclo[10.3.0.02,6.07,11]pentadecane-4-thione with MolForge

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Related Compounds

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CID 11413812
(1R,2S,3S,7R,8S,9R)-11,11-dimethyl-2,8-bis(phenylmethoxy)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5-thione
CID 10623070
(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-11-thione
CID 10911415
(1R,5S,6R,7R)-6,7-bis(trimethylsilyl)-2,4-dioxabicyclo[3.2.0]heptane-3-thione
CID 12996447
(3R,7S,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
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(3aS,6S,6aS)-2,2,6-trimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
CID 163743703
(3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol
CID 10398539
(3aR,4R,6S)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59042827
(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
CID 10489426
(1R,2R,6R,8S,9S)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 11229657
(1R,2S,6S,8S,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 42578994
9-chloro-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 14505954

Frequently Asked Questions

What is the IUPAC name of (1S,7R,11R,12R)-9,9,14,14-tetramethyl-3,5,8,10,13,15-hexaoxatetracyclo[10.3.0.02,6.07,11]pentadecane-4-thione?
The IUPAC name of (1S,7R,11R,12R)-9,9,14,14-tetramethyl-3,5,8,10,13,15-hexaoxatetracyclo[10.3.0.02,6.07,11]pentadecane-4-thione (CID 138972120) is (1S,7R,11R,12R)-9,9,14,14-tetramethyl-3,5,8,10,13,15-hexaoxatetracyclo[10.3.0.02,6.07,11]pentadecane-4-thione.
What is the SMILES notation for (1S,7R,11R,12R)-9,9,14,14-tetramethyl-3,5,8,10,13,15-hexaoxatetracyclo[10.3.0.02,6.07,11]pentadecane-4-thione?
The canonical SMILES for (1S,7R,11R,12R)-9,9,14,14-tetramethyl-3,5,8,10,13,15-hexaoxatetracyclo[10.3.0.02,6.07,11]pentadecane-4-thione is CC1(C)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3C3OC(=S)OC3[C@H]2O1.
What is the InChIKey of (1S,7R,11R,12R)-9,9,14,14-tetramethyl-3,5,8,10,13,15-hexaoxatetracyclo[10.3.0.02,6.07,11]pentadecane-4-thione?
The InChIKey is PDBDIWWZSBHPJA-JIKFUSCKSA-N. The full InChI is InChI=1S/C13H18O6S/c1-12(2)16-7-5-6(15-11(20)14-5)8-10(9(7)18-12)19-13(3,4)17-8/h5-10H,1-4H3/t5?,6?,7-,8+,9-,10-/m0/s1.
What are the key properties of (1S,7R,11R,12R)-9,9,14,14-tetramethyl-3,5,8,10,13,15-hexaoxatetracyclo[10.3.0.02,6.07,11]pentadecane-4-thione?
(1S,7R,11R,12R)-9,9,14,14-tetramethyl-3,5,8,10,13,15-hexaoxatetracyclo[10.3.0.02,6.07,11]pentadecane-4-thione has a molecular weight of 302.35 g/mol, XLogP of 1.11, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,11R,12R)-9,9,14,14-tetramethyl-3,5,8,10,13,15-hexaoxatetracyclo[10.3.0.02,6.07,11]pentadecane-4-thione is sourced from PubChem (CID 138972120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).