(1S,2R,4S,6S,7E,12S,16S)-4-hydroxy-12-methyl-13,20-dioxa-17-thiatricyclo[14.4.0.02,6]icos-7-ene-14,19-dione

C18H26O5S — CID 10522100

IUPAC(1S,2R,4S,6S,7E,12S,16S)-4-hydroxy-12-methyl-13,20-dioxa-17-thiatricyclo[14.4.0.02,6]icos-7-ene-14,19-dione
SMILESC[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@@H]2OC(=O)CS[C@H]2CC(=O)O1
InChIInChI=1S/C18H26O5S/c1-11-5-3-2-4-6-12-7-13(19)8-14(12)18-15(9-16(20)22-11)24-10-17(21)23-18/h4,6,11-15,18-19H,2-3,5,7-10H2,1H3/b6-4+/t11-,12+,13-,14+,15-,18-/m0/s1
InChIKeyRTPSXVWYBQWHPE-RHQYHPPLSA-N
MW354.47 g/mol
LogP2.46
Rot. Bonds

About (1S,2R,4S,6S,7E,12S,16S)-4-hydroxy-12-methyl-13,20-dioxa-17-thiatricyclo[14.4.0.02,6]icos-7-ene-14,19-dione

(1S,2R,4S,6S,7E,12S,16S)-4-hydroxy-12-methyl-13,20-dioxa-17-thiatricyclo[14.4.0.02,6]icos-7-ene-14,19-dione (PubChem CID 10522100) has the molecular formula C18H26O5S and a molecular weight of 354.47 g/mol. Its IUPAC name is (1S,2R,4S,6S,7E,12S,16S)-4-hydroxy-12-methyl-13,20-dioxa-17-thiatricyclo[14.4.0.02,6]icos-7-ene-14,19-dione.

Molecular Properties

Compound Name(1S,2R,4S,6S,7E,12S,16S)-4-hydroxy-12-methyl-13,20-dioxa-17-thiatricyclo[14.4.0.02,6]icos-7-ene-14,19-dione
PubChem CID10522100
Molecular FormulaC18H26O5S
Molecular Weight354.47 g/mol
Exact Mass354.15
IUPAC Name(1S,2R,4S,6S,7E,12S,16S)-4-hydroxy-12-methyl-13,20-dioxa-17-thiatricyclo[14.4.0.02,6]icos-7-ene-14,19-dione
SMILESC[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@@H]2OC(=O)CS[C@H]2CC(=O)O1
InChIInChI=1S/C18H26O5S/c1-11-5-3-2-4-6-12-7-13(19)8-14(12)18-15(9-16(20)22-11)24-10-17(21)23-18/h4,6,11-15,18-19H,2-3,5,7-10H2,1H3/b6-4+/t11-,12+,13-,14+,15-,18-/m0/s1
InChIKeyRTPSXVWYBQWHPE-RHQYHPPLSA-N
XLogP2.46
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 7059495
(1S,2R,3E,7R,11Z,13R,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 11893225
(1R,2R,3E,7S,11E)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 70832428
(1R,13S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 129010449
(1S,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 11869391
(1R,2R,3Z,7S,11Z,13R,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 18390293
(1S,2S,3Z,7R,11Z,13R,15R)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 24868510
(2R,3E,7S,11E,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 6364669
2-[[(1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]acetic acid
CID 100916376
(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-(4-hydroxybutylsulfanyl)-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one
CID 10937921
(1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-(2-methoxyphenyl)sulfinyl-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one
CID 100916391
(1S,2R,5S,7R,9R,10S,15S,19S)-7,15-dihydroxy-19-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 163052049

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,6S,7E,12S,16S)-4-hydroxy-12-methyl-13,20-dioxa-17-thiatricyclo[14.4.0.02,6]icos-7-ene-14,19-dione?
The IUPAC name of (1S,2R,4S,6S,7E,12S,16S)-4-hydroxy-12-methyl-13,20-dioxa-17-thiatricyclo[14.4.0.02,6]icos-7-ene-14,19-dione (CID 10522100) is (1S,2R,4S,6S,7E,12S,16S)-4-hydroxy-12-methyl-13,20-dioxa-17-thiatricyclo[14.4.0.02,6]icos-7-ene-14,19-dione.
What is the SMILES notation for (1S,2R,4S,6S,7E,12S,16S)-4-hydroxy-12-methyl-13,20-dioxa-17-thiatricyclo[14.4.0.02,6]icos-7-ene-14,19-dione?
The canonical SMILES for (1S,2R,4S,6S,7E,12S,16S)-4-hydroxy-12-methyl-13,20-dioxa-17-thiatricyclo[14.4.0.02,6]icos-7-ene-14,19-dione is C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@@H]2OC(=O)CS[C@H]2CC(=O)O1.
What is the InChIKey of (1S,2R,4S,6S,7E,12S,16S)-4-hydroxy-12-methyl-13,20-dioxa-17-thiatricyclo[14.4.0.02,6]icos-7-ene-14,19-dione?
The InChIKey is RTPSXVWYBQWHPE-RHQYHPPLSA-N. The full InChI is InChI=1S/C18H26O5S/c1-11-5-3-2-4-6-12-7-13(19)8-14(12)18-15(9-16(20)22-11)24-10-17(21)23-18/h4,6,11-15,18-19H,2-3,5,7-10H2,1H3/b6-4+/t11-,12+,13-,14+,15-,18-/m0/s1.
What are the key properties of (1S,2R,4S,6S,7E,12S,16S)-4-hydroxy-12-methyl-13,20-dioxa-17-thiatricyclo[14.4.0.02,6]icos-7-ene-14,19-dione?
(1S,2R,4S,6S,7E,12S,16S)-4-hydroxy-12-methyl-13,20-dioxa-17-thiatricyclo[14.4.0.02,6]icos-7-ene-14,19-dione has a molecular weight of 354.47 g/mol, XLogP of 2.46, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,6S,7E,12S,16S)-4-hydroxy-12-methyl-13,20-dioxa-17-thiatricyclo[14.4.0.02,6]icos-7-ene-14,19-dione is sourced from PubChem (CID 10522100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).