(12R,17S)-12,17-dimethoxyspiro[11-oxa-14,18-dithiatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-15,1'-naphthalene]-2'-one

C26H22O4S2 — CID 10576030

IUPAC(12R,17S)-12,17-dimethoxyspiro[11-oxa-14,18-dithiatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-15,1'-naphthalene]-2'-one
SMILESCO[C@@]12CSC3(C[C@]1(OC)Sc1c(ccc4ccccc14)O2)C(=O)C=Cc1ccccc13
InChIInChI=1S/C26H22O4S2/c1-28-25-16-31-24(20-10-6-4-8-18(20)12-14-22(24)27)15-26(25,29-2)32-23-19-9-5-3-7-17(19)11-13-21(23)30-25/h3-14H,15-16H2,1-2H3/t24?,25-,26+/m1/s1
InChIKeyUPRRLMLZPNONKY-KBEVGPIXSA-N
MW462.59 g/mol
LogP5.64
Rot. Bonds2

About (12R,17S)-12,17-dimethoxyspiro[11-oxa-14,18-dithiatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-15,1'-naphthalene]-2'-one

(12R,17S)-12,17-dimethoxyspiro[11-oxa-14,18-dithiatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-15,1'-naphthalene]-2'-one (PubChem CID 10576030) has the molecular formula C26H22O4S2 and a molecular weight of 462.59 g/mol. Its IUPAC name is (12R,17S)-12,17-dimethoxyspiro[11-oxa-14,18-dithiatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-15,1'-naphthalene]-2'-one.

Molecular Properties

Compound Name(12R,17S)-12,17-dimethoxyspiro[11-oxa-14,18-dithiatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-15,1'-naphthalene]-2'-one
PubChem CID10576030
Molecular FormulaC26H22O4S2
Molecular Weight462.59 g/mol
Exact Mass462.10
IUPAC Name(12R,17S)-12,17-dimethoxyspiro[11-oxa-14,18-dithiatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-15,1'-naphthalene]-2'-one
SMILESCO[C@@]12CSC3(C[C@]1(OC)Sc1c(ccc4ccccc14)O2)C(=O)C=Cc1ccccc13
InChIInChI=1S/C26H22O4S2/c1-28-25-16-31-24(20-10-6-4-8-18(20)12-14-22(24)27)15-26(25,29-2)32-23-19-9-5-3-7-17(19)11-13-21(23)30-25/h3-14H,15-16H2,1-2H3/t24?,25-,26+/m1/s1
InChIKeyUPRRLMLZPNONKY-KBEVGPIXSA-N
XLogP5.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (12R,17S)-12,17-dimethoxyspiro[11-oxa-14,18-dithiatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-15,1'-naphthalene]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R,17S)-12,17-dimethoxyspiro[11-oxa-14,18-dithiatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-15,1'-naphthalene]-2'-one?
The IUPAC name of (12R,17S)-12,17-dimethoxyspiro[11-oxa-14,18-dithiatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-15,1'-naphthalene]-2'-one (CID 10576030) is (12R,17S)-12,17-dimethoxyspiro[11-oxa-14,18-dithiatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-15,1'-naphthalene]-2'-one.
What is the SMILES notation for (12R,17S)-12,17-dimethoxyspiro[11-oxa-14,18-dithiatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-15,1'-naphthalene]-2'-one?
The canonical SMILES for (12R,17S)-12,17-dimethoxyspiro[11-oxa-14,18-dithiatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-15,1'-naphthalene]-2'-one is CO[C@@]12CSC3(C[C@]1(OC)Sc1c(ccc4ccccc14)O2)C(=O)C=Cc1ccccc13.
What is the InChIKey of (12R,17S)-12,17-dimethoxyspiro[11-oxa-14,18-dithiatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-15,1'-naphthalene]-2'-one?
The InChIKey is UPRRLMLZPNONKY-KBEVGPIXSA-N. The full InChI is InChI=1S/C26H22O4S2/c1-28-25-16-31-24(20-10-6-4-8-18(20)12-14-22(24)27)15-26(25,29-2)32-23-19-9-5-3-7-17(19)11-13-21(23)30-25/h3-14H,15-16H2,1-2H3/t24?,25-,26+/m1/s1.
What are the key properties of (12R,17S)-12,17-dimethoxyspiro[11-oxa-14,18-dithiatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-15,1'-naphthalene]-2'-one?
(12R,17S)-12,17-dimethoxyspiro[11-oxa-14,18-dithiatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-15,1'-naphthalene]-2'-one has a molecular weight of 462.59 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,17S)-12,17-dimethoxyspiro[11-oxa-14,18-dithiatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-15,1'-naphthalene]-2'-one is sourced from PubChem (CID 10576030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).