(1S,11S)-5,5'-dihydroxy-5,7,11-trimethylspiro[13-oxatetracyclo[9.3.3.01,10.02,7]heptadecane-6,2'-3H-1-benzofuran]-12-one

C26H34O5 — CID 177487717

IUPAC(1S,11S)-5,5'-dihydroxy-5,7,11-trimethylspiro[13-oxatetracyclo[9.3.3.01,10.02,7]heptadecane-6,2'-3H-1-benzofuran]-12-one
SMILESCC1(O)CCC2C(C)(CCC3[C@]24CCC[C@]3(C)C(=O)OC4)C12Cc1cc(O)ccc1O2
InChIInChI=1S/C26H34O5/c1-22-9-4-10-25(15-30-21(22)28)19(22)7-11-23(2)20(25)8-12-24(3,29)26(23)14-16-13-17(27)5-6-18(16)31-26/h5-6,13,19-20,27,29H,4,7-12,14-15H2,1-3H3/t19?,20?,22-,23?,24?,25+,26?/m0/s1
InChIKeyIJTRNQBAOLWHPO-MKLRFAPJSA-N
MW426.55 g/mol
LogP4.38
Rot. Bonds

About (1S,11S)-5,5'-dihydroxy-5,7,11-trimethylspiro[13-oxatetracyclo[9.3.3.01,10.02,7]heptadecane-6,2'-3H-1-benzofuran]-12-one

(1S,11S)-5,5'-dihydroxy-5,7,11-trimethylspiro[13-oxatetracyclo[9.3.3.01,10.02,7]heptadecane-6,2'-3H-1-benzofuran]-12-one (PubChem CID 177487717) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is (1S,11S)-5,5'-dihydroxy-5,7,11-trimethylspiro[13-oxatetracyclo[9.3.3.01,10.02,7]heptadecane-6,2'-3H-1-benzofuran]-12-one.

Molecular Properties

Compound Name(1S,11S)-5,5'-dihydroxy-5,7,11-trimethylspiro[13-oxatetracyclo[9.3.3.01,10.02,7]heptadecane-6,2'-3H-1-benzofuran]-12-one
PubChem CID177487717
Molecular FormulaC26H34O5
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name(1S,11S)-5,5'-dihydroxy-5,7,11-trimethylspiro[13-oxatetracyclo[9.3.3.01,10.02,7]heptadecane-6,2'-3H-1-benzofuran]-12-one
SMILESCC1(O)CCC2C(C)(CCC3[C@]24CCC[C@]3(C)C(=O)OC4)C12Cc1cc(O)ccc1O2
InChIInChI=1S/C26H34O5/c1-22-9-4-10-25(15-30-21(22)28)19(22)7-11-23(2)20(25)8-12-24(3,29)26(23)14-16-13-17(27)5-6-18(16)31-26/h5-6,13,19-20,27,29H,4,7-12,14-15H2,1-3H3/t19?,20?,22-,23?,24?,25+,26?/m0/s1
InChIKeyIJTRNQBAOLWHPO-MKLRFAPJSA-N
XLogP4.38
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,11S)-5,5'-dihydroxy-5,7,11-trimethylspiro[13-oxatetracyclo[9.3.3.01,10.02,7]heptadecane-6,2'-3H-1-benzofuran]-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11S)-5,5'-dihydroxy-5,7,11-trimethylspiro[13-oxatetracyclo[9.3.3.01,10.02,7]heptadecane-6,2'-3H-1-benzofuran]-12-one?
The IUPAC name of (1S,11S)-5,5'-dihydroxy-5,7,11-trimethylspiro[13-oxatetracyclo[9.3.3.01,10.02,7]heptadecane-6,2'-3H-1-benzofuran]-12-one (CID 177487717) is (1S,11S)-5,5'-dihydroxy-5,7,11-trimethylspiro[13-oxatetracyclo[9.3.3.01,10.02,7]heptadecane-6,2'-3H-1-benzofuran]-12-one.
What is the SMILES notation for (1S,11S)-5,5'-dihydroxy-5,7,11-trimethylspiro[13-oxatetracyclo[9.3.3.01,10.02,7]heptadecane-6,2'-3H-1-benzofuran]-12-one?
The canonical SMILES for (1S,11S)-5,5'-dihydroxy-5,7,11-trimethylspiro[13-oxatetracyclo[9.3.3.01,10.02,7]heptadecane-6,2'-3H-1-benzofuran]-12-one is CC1(O)CCC2C(C)(CCC3[C@]24CCC[C@]3(C)C(=O)OC4)C12Cc1cc(O)ccc1O2.
What is the InChIKey of (1S,11S)-5,5'-dihydroxy-5,7,11-trimethylspiro[13-oxatetracyclo[9.3.3.01,10.02,7]heptadecane-6,2'-3H-1-benzofuran]-12-one?
The InChIKey is IJTRNQBAOLWHPO-MKLRFAPJSA-N. The full InChI is InChI=1S/C26H34O5/c1-22-9-4-10-25(15-30-21(22)28)19(22)7-11-23(2)20(25)8-12-24(3,29)26(23)14-16-13-17(27)5-6-18(16)31-26/h5-6,13,19-20,27,29H,4,7-12,14-15H2,1-3H3/t19?,20?,22-,23?,24?,25+,26?/m0/s1.
What are the key properties of (1S,11S)-5,5'-dihydroxy-5,7,11-trimethylspiro[13-oxatetracyclo[9.3.3.01,10.02,7]heptadecane-6,2'-3H-1-benzofuran]-12-one?
(1S,11S)-5,5'-dihydroxy-5,7,11-trimethylspiro[13-oxatetracyclo[9.3.3.01,10.02,7]heptadecane-6,2'-3H-1-benzofuran]-12-one has a molecular weight of 426.55 g/mol, XLogP of 4.38, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-5,5'-dihydroxy-5,7,11-trimethylspiro[13-oxatetracyclo[9.3.3.01,10.02,7]heptadecane-6,2'-3H-1-benzofuran]-12-one is sourced from PubChem (CID 177487717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).