(1S,3S,7R,9S)-8-methyl-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol

C17H26O5S2 — CID 131974497

IUPAC(1S,3S,7R,9S)-8-methyl-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
SMILESCC1[C@H]2OC(C3CCCS3)O[C@H]2C(O)[C@@H]2OC(C3CCCS3)O[C@@H]12
InChIInChI=1S/C17H26O5S2/c1-8-12-14(21-16(19-12)9-4-2-6-23-9)11(18)15-13(8)20-17(22-15)10-5-3-7-24-10/h8-18H,2-7H2,1H3/t8?,9?,10?,11?,12-,13+,14-,15-,16?,17?/m0/s1
InChIKeyHBUUZJWGBPNBEW-LVUVUXMPSA-N
MW374.52 g/mol
LogP2.01
Rot. Bonds2

About (1S,3S,7R,9S)-8-methyl-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol

(1S,3S,7R,9S)-8-methyl-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol (PubChem CID 131974497) has the molecular formula C17H26O5S2 and a molecular weight of 374.52 g/mol. Its IUPAC name is (1S,3S,7R,9S)-8-methyl-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol.

Molecular Properties

Compound Name(1S,3S,7R,9S)-8-methyl-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
PubChem CID131974497
Molecular FormulaC17H26O5S2
Molecular Weight374.52 g/mol
Exact Mass374.12
IUPAC Name(1S,3S,7R,9S)-8-methyl-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
SMILESCC1[C@H]2OC(C3CCCS3)O[C@H]2C(O)[C@@H]2OC(C3CCCS3)O[C@@H]12
InChIInChI=1S/C17H26O5S2/c1-8-12-14(21-16(19-12)9-4-2-6-23-9)11(18)15-13(8)20-17(22-15)10-5-3-7-24-10/h8-18H,2-7H2,1H3/t8?,9?,10?,11?,12-,13+,14-,15-,16?,17?/m0/s1
InChIKeyHBUUZJWGBPNBEW-LVUVUXMPSA-N
XLogP2.01
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,3S,7R,9S)-8-methyl-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,7R,9S)-8-methyl-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol?
The IUPAC name of (1S,3S,7R,9S)-8-methyl-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol (CID 131974497) is (1S,3S,7R,9S)-8-methyl-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol.
What is the SMILES notation for (1S,3S,7R,9S)-8-methyl-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol?
The canonical SMILES for (1S,3S,7R,9S)-8-methyl-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol is CC1[C@H]2OC(C3CCCS3)O[C@H]2C(O)[C@@H]2OC(C3CCCS3)O[C@@H]12.
What is the InChIKey of (1S,3S,7R,9S)-8-methyl-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol?
The InChIKey is HBUUZJWGBPNBEW-LVUVUXMPSA-N. The full InChI is InChI=1S/C17H26O5S2/c1-8-12-14(21-16(19-12)9-4-2-6-23-9)11(18)15-13(8)20-17(22-15)10-5-3-7-24-10/h8-18H,2-7H2,1H3/t8?,9?,10?,11?,12-,13+,14-,15-,16?,17?/m0/s1.
What are the key properties of (1S,3S,7R,9S)-8-methyl-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol?
(1S,3S,7R,9S)-8-methyl-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol has a molecular weight of 374.52 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7R,9S)-8-methyl-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol is sourced from PubChem (CID 131974497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).