CID 160599998

C25H38O11S5 — CID 160599998

IUPAC—
SMILESC#CCOC1C(O)C(C)OC(CO)C1O.C#CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1.S=S.S=S=S
InChIInChI=1S/C15H22O6.C10H16O5.S3.S2/c1-6-7-16-11-10(9-8-17-14(2,3)19-9)18-13-12(11)20-15(4,5)21-13;1-3-4-14-10-8(12)6(2)15-7(5-11)9(10)13;1-3-2;1-2/h1,9-13H,7-8H2,2-5H3;1,6-13H,4-5H2,2H3;;/t9-,10-,11+,12-,13-;;;/m1.../s1
InChIKeyREDJXJAYGJQDAA-BMNABCTCSA-N
MW674.90 g/mol
LogP-0.47
Rot. Bonds6

About CID 160599998

CID 160599998 (PubChem CID 160599998) has the molecular formula C25H38O11S5 and a molecular weight of 674.90 g/mol.

Molecular Properties

Compound NameCID 160599998
PubChem CID160599998
Molecular FormulaC25H38O11S5
Molecular Weight674.90 g/mol
Exact Mass674.10
IUPAC Name—
SMILESC#CCOC1C(O)C(C)OC(CO)C1O.C#CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1.S=S.S=S=S
InChIInChI=1S/C15H22O6.C10H16O5.S3.S2/c1-6-7-16-11-10(9-8-17-14(2,3)19-9)18-13-12(11)20-15(4,5)21-13;1-3-4-14-10-8(12)6(2)15-7(5-11)9(10)13;1-3-2;1-2/h1,9-13H,7-8H2,2-5H3;1,6-13H,4-5H2,2H3;;/t9-,10-,11+,12-,13-;;;/m1.../s1
InChIKeyREDJXJAYGJQDAA-BMNABCTCSA-N
XLogP-0.47
TPSA134.53 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.90
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-prop-2-ynoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 147251271
(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-prop-2-ynoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 158448016
(3S,4S,6S)-6-[[(3aS,5S,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 146027493
(3aR,5S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 70373210
(6R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 58695068
(5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 12613921
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 51403893
[(3aR,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 27059385
O-[(3aS,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] [[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxycarbothioyldisulfanyl]methanethioate
CID 99653089
(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12874883
(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12874878
[(3aR,5R,6S,6aR)-6-[[(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 66653374

Frequently Asked Questions

What is the IUPAC name of CID 160599998?
The IUPAC name of CID 160599998 (CID 160599998) is not available.
What is the SMILES notation for CID 160599998?
The canonical SMILES for CID 160599998 is C#CCOC1C(O)C(C)OC(CO)C1O.C#CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1.S=S.S=S=S.
What is the InChIKey of CID 160599998?
The InChIKey is REDJXJAYGJQDAA-BMNABCTCSA-N. The full InChI is InChI=1S/C15H22O6.C10H16O5.S3.S2/c1-6-7-16-11-10(9-8-17-14(2,3)19-9)18-13-12(11)20-15(4,5)21-13;1-3-4-14-10-8(12)6(2)15-7(5-11)9(10)13;1-3-2;1-2/h1,9-13H,7-8H2,2-5H3;1,6-13H,4-5H2,2H3;;/t9-,10-,11+,12-,13-;;;/m1.../s1.
What are the key properties of CID 160599998?
CID 160599998 has a molecular weight of 674.90 g/mol, XLogP of -0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160599998 is sourced from PubChem (CID 160599998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).