(1R,2R,6S,7S,9S)-2,4,4,7-tetramethyl-3,5-dioxa-10λ6-thiatetracyclo[7.7.0.02,6.011,16]hexadeca-11,13,15-triene 10,10-dioxide

C17H22O4S — CID 10892628

IUPAC(1R,2R,6S,7S,9S)-2,4,4,7-tetramethyl-3,5-dioxa-10λ6-thiatetracyclo[7.7.0.02,6.011,16]hexadeca-11,13,15-triene 10,10-dioxide
SMILESC[C@H]1C[C@H]2[C@H](c3ccccc3S2(=O)=O)[C@@]2(C)OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H22O4S/c1-10-9-13-14(17(4)15(10)20-16(2,3)21-17)11-7-5-6-8-12(11)22(13,18)19/h5-8,10,13-15H,9H2,1-4H3/t10-,13-,14-,15-,17+/m0/s1
InChIKeyLMUFGUVXJNHYDH-JZFARQHMSA-N
MW322.43 g/mol
LogP2.88
Rot. Bonds

About (1R,2R,6S,7S,9S)-2,4,4,7-tetramethyl-3,5-dioxa-10λ6-thiatetracyclo[7.7.0.02,6.011,16]hexadeca-11,13,15-triene 10,10-dioxide

(1R,2R,6S,7S,9S)-2,4,4,7-tetramethyl-3,5-dioxa-10λ6-thiatetracyclo[7.7.0.02,6.011,16]hexadeca-11,13,15-triene 10,10-dioxide (PubChem CID 10892628) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is (1R,2R,6S,7S,9S)-2,4,4,7-tetramethyl-3,5-dioxa-10λ6-thiatetracyclo[7.7.0.02,6.011,16]hexadeca-11,13,15-triene 10,10-dioxide.

Molecular Properties

Compound Name(1R,2R,6S,7S,9S)-2,4,4,7-tetramethyl-3,5-dioxa-10λ6-thiatetracyclo[7.7.0.02,6.011,16]hexadeca-11,13,15-triene 10,10-dioxide
PubChem CID10892628
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Name(1R,2R,6S,7S,9S)-2,4,4,7-tetramethyl-3,5-dioxa-10λ6-thiatetracyclo[7.7.0.02,6.011,16]hexadeca-11,13,15-triene 10,10-dioxide
SMILESC[C@H]1C[C@H]2[C@H](c3ccccc3S2(=O)=O)[C@@]2(C)OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H22O4S/c1-10-9-13-14(17(4)15(10)20-16(2,3)21-17)11-7-5-6-8-12(11)22(13,18)19/h5-8,10,13-15H,9H2,1-4H3/t10-,13-,14-,15-,17+/m0/s1
InChIKeyLMUFGUVXJNHYDH-JZFARQHMSA-N
XLogP2.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2R,6S,7S,9S)-2,4,4,7-tetramethyl-3,5-dioxa-10λ6-thiatetracyclo[7.7.0.02,6.011,16]hexadeca-11,13,15-triene 10,10-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S,9S)-2,4,4,7-tetramethyl-3,5-dioxa-10λ6-thiatetracyclo[7.7.0.02,6.011,16]hexadeca-11,13,15-triene 10,10-dioxide?
The IUPAC name of (1R,2R,6S,7S,9S)-2,4,4,7-tetramethyl-3,5-dioxa-10λ6-thiatetracyclo[7.7.0.02,6.011,16]hexadeca-11,13,15-triene 10,10-dioxide (CID 10892628) is (1R,2R,6S,7S,9S)-2,4,4,7-tetramethyl-3,5-dioxa-10λ6-thiatetracyclo[7.7.0.02,6.011,16]hexadeca-11,13,15-triene 10,10-dioxide.
What is the SMILES notation for (1R,2R,6S,7S,9S)-2,4,4,7-tetramethyl-3,5-dioxa-10λ6-thiatetracyclo[7.7.0.02,6.011,16]hexadeca-11,13,15-triene 10,10-dioxide?
The canonical SMILES for (1R,2R,6S,7S,9S)-2,4,4,7-tetramethyl-3,5-dioxa-10λ6-thiatetracyclo[7.7.0.02,6.011,16]hexadeca-11,13,15-triene 10,10-dioxide is C[C@H]1C[C@H]2[C@H](c3ccccc3S2(=O)=O)[C@@]2(C)OC(C)(C)O[C@@H]12.
What is the InChIKey of (1R,2R,6S,7S,9S)-2,4,4,7-tetramethyl-3,5-dioxa-10λ6-thiatetracyclo[7.7.0.02,6.011,16]hexadeca-11,13,15-triene 10,10-dioxide?
The InChIKey is LMUFGUVXJNHYDH-JZFARQHMSA-N. The full InChI is InChI=1S/C17H22O4S/c1-10-9-13-14(17(4)15(10)20-16(2,3)21-17)11-7-5-6-8-12(11)22(13,18)19/h5-8,10,13-15H,9H2,1-4H3/t10-,13-,14-,15-,17+/m0/s1.
What are the key properties of (1R,2R,6S,7S,9S)-2,4,4,7-tetramethyl-3,5-dioxa-10λ6-thiatetracyclo[7.7.0.02,6.011,16]hexadeca-11,13,15-triene 10,10-dioxide?
(1R,2R,6S,7S,9S)-2,4,4,7-tetramethyl-3,5-dioxa-10λ6-thiatetracyclo[7.7.0.02,6.011,16]hexadeca-11,13,15-triene 10,10-dioxide has a molecular weight of 322.43 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S,9S)-2,4,4,7-tetramethyl-3,5-dioxa-10λ6-thiatetracyclo[7.7.0.02,6.011,16]hexadeca-11,13,15-triene 10,10-dioxide is sourced from PubChem (CID 10892628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).