(1R,3S,7S,9R)-15-phenyl-2-oxa-8,16-dithia-14-azatetracyclo[7.4.3.01,9.03,7]hexadec-14-ene

C18H21NOS2 — CID 15418860

IUPAC(1R,3S,7S,9R)-15-phenyl-2-oxa-8,16-dithia-14-azatetracyclo[7.4.3.01,9.03,7]hexadec-14-ene
SMILESc1ccc(C2=N[C@@]34CCCC[C@]3(S2)S[C@H]2CCC[C@@H]2O4)cc1
InChIInChI=1S/C18H21NOS2/c1-2-7-13(8-3-1)16-19-17-11-4-5-12-18(17,22-16)21-15-10-6-9-14(15)20-17/h1-3,7-8,14-15H,4-6,9-12H2/t14-,15-,17+,18+/m0/s1
InChIKeyYPNDUABQAUQRFL-CWLKWCNXSA-N
MW331.51 g/mol
LogP4.83
Rot. Bonds1

About (1R,3S,7S,9R)-15-phenyl-2-oxa-8,16-dithia-14-azatetracyclo[7.4.3.01,9.03,7]hexadec-14-ene

(1R,3S,7S,9R)-15-phenyl-2-oxa-8,16-dithia-14-azatetracyclo[7.4.3.01,9.03,7]hexadec-14-ene (PubChem CID 15418860) has the molecular formula C18H21NOS2 and a molecular weight of 331.51 g/mol. Its IUPAC name is (1R,3S,7S,9R)-15-phenyl-2-oxa-8,16-dithia-14-azatetracyclo[7.4.3.01,9.03,7]hexadec-14-ene.

Molecular Properties

Compound Name(1R,3S,7S,9R)-15-phenyl-2-oxa-8,16-dithia-14-azatetracyclo[7.4.3.01,9.03,7]hexadec-14-ene
PubChem CID15418860
Molecular FormulaC18H21NOS2
Molecular Weight331.51 g/mol
Exact Mass331.11
IUPAC Name(1R,3S,7S,9R)-15-phenyl-2-oxa-8,16-dithia-14-azatetracyclo[7.4.3.01,9.03,7]hexadec-14-ene
SMILESc1ccc(C2=N[C@@]34CCCC[C@]3(S2)S[C@H]2CCC[C@@H]2O4)cc1
InChIInChI=1S/C18H21NOS2/c1-2-7-13(8-3-1)16-19-17-11-4-5-12-18(17,22-16)21-15-10-6-9-14(15)20-17/h1-3,7-8,14-15H,4-6,9-12H2/t14-,15-,17+,18+/m0/s1
InChIKeyYPNDUABQAUQRFL-CWLKWCNXSA-N
XLogP4.83
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,3S,7S,9R)-15-phenyl-2-oxa-8,16-dithia-14-azatetracyclo[7.4.3.01,9.03,7]hexadec-14-ene with MolForge

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Related Compounds

(3'aR,5S,6'aR)-2-benzyl-4,4-dimethylspiro[1,3-thiazole-5,2'-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxathiole]
CID 100941251
(3aS,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
CID 12652751
4,4,8-trimethyl-2-phenyl-1,6-dithia-3-azaspiro[4.4]non-2-ene
CID 14908788
(3aR,7aS)-2-phenyl-3a-propyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole
CID 139265682
2,3-diphenyl-1,4-diazaspiro[4.4]nona-1,3-diene
CID 757371
2-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]oxazole
CID 10584792
(1S,5R)-1-methyl-3-phenyl-9-oxa-2-azabicyclo[3.3.1]non-2-ene
CID 101487996
2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene
CID 134975750
(5R,6R)-4,6-diphenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane]
CID 92844119
(4S)-4-ethyl-2-phenyl-5,6-dihydro-1,3-thiazin-4-ol
CID 139069527
(3aS,4R,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-4-ol
CID 14090017
(3aS,7aS)-2-ethyl-3a-phenyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole
CID 139265684

Frequently Asked Questions

What is the IUPAC name of (1R,3S,7S,9R)-15-phenyl-2-oxa-8,16-dithia-14-azatetracyclo[7.4.3.01,9.03,7]hexadec-14-ene?
The IUPAC name of (1R,3S,7S,9R)-15-phenyl-2-oxa-8,16-dithia-14-azatetracyclo[7.4.3.01,9.03,7]hexadec-14-ene (CID 15418860) is (1R,3S,7S,9R)-15-phenyl-2-oxa-8,16-dithia-14-azatetracyclo[7.4.3.01,9.03,7]hexadec-14-ene.
What is the SMILES notation for (1R,3S,7S,9R)-15-phenyl-2-oxa-8,16-dithia-14-azatetracyclo[7.4.3.01,9.03,7]hexadec-14-ene?
The canonical SMILES for (1R,3S,7S,9R)-15-phenyl-2-oxa-8,16-dithia-14-azatetracyclo[7.4.3.01,9.03,7]hexadec-14-ene is c1ccc(C2=N[C@@]34CCCC[C@]3(S2)S[C@H]2CCC[C@@H]2O4)cc1.
What is the InChIKey of (1R,3S,7S,9R)-15-phenyl-2-oxa-8,16-dithia-14-azatetracyclo[7.4.3.01,9.03,7]hexadec-14-ene?
The InChIKey is YPNDUABQAUQRFL-CWLKWCNXSA-N. The full InChI is InChI=1S/C18H21NOS2/c1-2-7-13(8-3-1)16-19-17-11-4-5-12-18(17,22-16)21-15-10-6-9-14(15)20-17/h1-3,7-8,14-15H,4-6,9-12H2/t14-,15-,17+,18+/m0/s1.
What are the key properties of (1R,3S,7S,9R)-15-phenyl-2-oxa-8,16-dithia-14-azatetracyclo[7.4.3.01,9.03,7]hexadec-14-ene?
(1R,3S,7S,9R)-15-phenyl-2-oxa-8,16-dithia-14-azatetracyclo[7.4.3.01,9.03,7]hexadec-14-ene has a molecular weight of 331.51 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7S,9R)-15-phenyl-2-oxa-8,16-dithia-14-azatetracyclo[7.4.3.01,9.03,7]hexadec-14-ene is sourced from PubChem (CID 15418860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).