(2S,12R)-2-tert-butyl-12-methoxy-13-[[(3R,4S)-3-methoxy-4-methyl-5-oxooxolan-2-yl]methyl]-5,8,10-trioxatetracyclo[5.5.1.01,9.04,13]tridecane-6,11-dione

C22H30O9 — CID 70317962

IUPAC(2S,12R)-2-tert-butyl-12-methoxy-13-[[(3R,4S)-3-methoxy-4-methyl-5-oxooxolan-2-yl]methyl]-5,8,10-trioxatetracyclo[5.5.1.01,9.04,13]tridecane-6,11-dione
SMILESCO[C@H]1C(CC23C4CC(C(C)(C)C)C25C(OC(=O)[C@@H]5OC)OC3C(=O)O4)OC(=O)[C@H]1C
InChIInChI=1S/C22H30O9/c1-9-13(26-5)10(28-16(9)23)8-21-12-7-11(20(2,3)4)22(21)15(27-6)18(25)31-19(22)30-14(21)17(24)29-12/h9-15,19H,7-8H2,1-6H3/t9-,10?,11?,12?,13+,14?,15-,19?,21?,22?/m0/s1
InChIKeyXOLSBDGAPDSHIK-MDFHPPSHSA-N
MW438.47 g/mol
LogP1.21
Rot. Bonds4

About (2S,12R)-2-tert-butyl-12-methoxy-13-[[(3R,4S)-3-methoxy-4-methyl-5-oxooxolan-2-yl]methyl]-5,8,10-trioxatetracyclo[5.5.1.01,9.04,13]tridecane-6,11-dione

(2S,12R)-2-tert-butyl-12-methoxy-13-[[(3R,4S)-3-methoxy-4-methyl-5-oxooxolan-2-yl]methyl]-5,8,10-trioxatetracyclo[5.5.1.01,9.04,13]tridecane-6,11-dione (PubChem CID 70317962) has the molecular formula C22H30O9 and a molecular weight of 438.47 g/mol. Its IUPAC name is (2S,12R)-2-tert-butyl-12-methoxy-13-[[(3R,4S)-3-methoxy-4-methyl-5-oxooxolan-2-yl]methyl]-5,8,10-trioxatetracyclo[5.5.1.01,9.04,13]tridecane-6,11-dione.

Molecular Properties

Compound Name(2S,12R)-2-tert-butyl-12-methoxy-13-[[(3R,4S)-3-methoxy-4-methyl-5-oxooxolan-2-yl]methyl]-5,8,10-trioxatetracyclo[5.5.1.01,9.04,13]tridecane-6,11-dione
PubChem CID70317962
Molecular FormulaC22H30O9
Molecular Weight438.47 g/mol
Exact Mass438.19
IUPAC Name(2S,12R)-2-tert-butyl-12-methoxy-13-[[(3R,4S)-3-methoxy-4-methyl-5-oxooxolan-2-yl]methyl]-5,8,10-trioxatetracyclo[5.5.1.01,9.04,13]tridecane-6,11-dione
SMILESCO[C@H]1C(CC23C4CC(C(C)(C)C)C25C(OC(=O)[C@@H]5OC)OC3C(=O)O4)OC(=O)[C@H]1C
InChIInChI=1S/C22H30O9/c1-9-13(26-5)10(28-16(9)23)8-21-12-7-11(20(2,3)4)22(21)15(27-6)18(25)31-19(22)30-14(21)17(24)29-12/h9-15,19H,7-8H2,1-6H3/t9-,10?,11?,12?,13+,14?,15-,19?,21?,22?/m0/s1
InChIKeyXOLSBDGAPDSHIK-MDFHPPSHSA-N
XLogP1.21
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,12R)-2-tert-butyl-12-methoxy-13-[[(3R,4S)-3-methoxy-4-methyl-5-oxooxolan-2-yl]methyl]-5,8,10-trioxatetracyclo[5.5.1.01,9.04,13]tridecane-6,11-dione?
The IUPAC name of (2S,12R)-2-tert-butyl-12-methoxy-13-[[(3R,4S)-3-methoxy-4-methyl-5-oxooxolan-2-yl]methyl]-5,8,10-trioxatetracyclo[5.5.1.01,9.04,13]tridecane-6,11-dione (CID 70317962) is (2S,12R)-2-tert-butyl-12-methoxy-13-[[(3R,4S)-3-methoxy-4-methyl-5-oxooxolan-2-yl]methyl]-5,8,10-trioxatetracyclo[5.5.1.01,9.04,13]tridecane-6,11-dione.
What is the SMILES notation for (2S,12R)-2-tert-butyl-12-methoxy-13-[[(3R,4S)-3-methoxy-4-methyl-5-oxooxolan-2-yl]methyl]-5,8,10-trioxatetracyclo[5.5.1.01,9.04,13]tridecane-6,11-dione?
The canonical SMILES for (2S,12R)-2-tert-butyl-12-methoxy-13-[[(3R,4S)-3-methoxy-4-methyl-5-oxooxolan-2-yl]methyl]-5,8,10-trioxatetracyclo[5.5.1.01,9.04,13]tridecane-6,11-dione is CO[C@H]1C(CC23C4CC(C(C)(C)C)C25C(OC(=O)[C@@H]5OC)OC3C(=O)O4)OC(=O)[C@H]1C.
What is the InChIKey of (2S,12R)-2-tert-butyl-12-methoxy-13-[[(3R,4S)-3-methoxy-4-methyl-5-oxooxolan-2-yl]methyl]-5,8,10-trioxatetracyclo[5.5.1.01,9.04,13]tridecane-6,11-dione?
The InChIKey is XOLSBDGAPDSHIK-MDFHPPSHSA-N. The full InChI is InChI=1S/C22H30O9/c1-9-13(26-5)10(28-16(9)23)8-21-12-7-11(20(2,3)4)22(21)15(27-6)18(25)31-19(22)30-14(21)17(24)29-12/h9-15,19H,7-8H2,1-6H3/t9-,10?,11?,12?,13+,14?,15-,19?,21?,22?/m0/s1.
What are the key properties of (2S,12R)-2-tert-butyl-12-methoxy-13-[[(3R,4S)-3-methoxy-4-methyl-5-oxooxolan-2-yl]methyl]-5,8,10-trioxatetracyclo[5.5.1.01,9.04,13]tridecane-6,11-dione?
(2S,12R)-2-tert-butyl-12-methoxy-13-[[(3R,4S)-3-methoxy-4-methyl-5-oxooxolan-2-yl]methyl]-5,8,10-trioxatetracyclo[5.5.1.01,9.04,13]tridecane-6,11-dione has a molecular weight of 438.47 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,12R)-2-tert-butyl-12-methoxy-13-[[(3R,4S)-3-methoxy-4-methyl-5-oxooxolan-2-yl]methyl]-5,8,10-trioxatetracyclo[5.5.1.01,9.04,13]tridecane-6,11-dione is sourced from PubChem (CID 70317962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).