(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-oxane]-11,16-dione

C27H38O4 — CID 10906093

IUPAC(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-oxane]-11,16-dione
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5CC(=O)[14CH]=C[C@]5(C)[C@H]4C(=O)C[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C27H38O4/c1-15-7-10-27(30-14-15)16(2)23-22(31-27)12-20-19-6-5-17-11-18(28)8-9-25(17,3)24(19)21(29)13-26(20,23)4/h8-9,15-17,19-20,22-24H,5-7,10-14H2,1-4H3/t15-,16+,17+,19+,20+,22+,23+,24-,25+,26+,27-/m1/s1/i8+2
InChIKeyINGQWYJURBCCGA-WOVISULVSA-N
MW428.59 g/mol
LogP4.96
Rot. Bonds

About (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-oxane]-11,16-dione

(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-oxane]-11,16-dione (PubChem CID 10906093) has the molecular formula C27H38O4 and a molecular weight of 428.59 g/mol. Its IUPAC name is (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-oxane]-11,16-dione.

Molecular Properties

Compound Name(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-oxane]-11,16-dione
PubChem CID10906093
Molecular FormulaC27H38O4
Molecular Weight428.59 g/mol
Exact Mass428.28
IUPAC Name(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-oxane]-11,16-dione
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5CC(=O)[14CH]=C[C@]5(C)[C@H]4C(=O)C[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C27H38O4/c1-15-7-10-27(30-14-15)16(2)23-22(31-27)12-20-19-6-5-17-11-18(28)8-9-25(17,3)24(19)21(29)13-26(20,23)4/h8-9,15-17,19-20,22-24H,5-7,10-14H2,1-4H3/t15-,16+,17+,19+,20+,22+,23+,24-,25+,26+,27-/m1/s1/i8+2
InChIKeyINGQWYJURBCCGA-WOVISULVSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.59
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-oxane]-11,16-dione with MolForge

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Related Compounds

(1S,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-11-one
CID 67738524
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-16-trimethylsilyloxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-11-one
CID 22866440
(5'S,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one
CID 5320116
(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-oxane]-16-one
CID 162990155
16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-11-one
CID 71439853
[(6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2,2,2-trichloroacetate
CID 51055589
(1S,2R,4R,5'S,6S,7R,8S,9S,12R,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 124933295
(1S,2R,4R,5'R,6R,7R,8S,9S,12R,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 124933297
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 152767105
(5'R,7S,9S,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 16728674
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,19R)-16,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,15-dione
CID 100956364
2-[(1R,2S,4S,5'S,6R,7S,8R,12S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]isoindole-1,3-dione
CID 166683034

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-oxane]-11,16-dione?
The IUPAC name of (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-oxane]-11,16-dione (CID 10906093) is (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-oxane]-11,16-dione.
What is the SMILES notation for (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-oxane]-11,16-dione?
The canonical SMILES for (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-oxane]-11,16-dione is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5CC(=O)[14CH]=C[C@]5(C)[C@H]4C(=O)C[C@]3(C)[C@H]1[C@@H]2C.
What is the InChIKey of (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-oxane]-11,16-dione?
The InChIKey is INGQWYJURBCCGA-WOVISULVSA-N. The full InChI is InChI=1S/C27H38O4/c1-15-7-10-27(30-14-15)16(2)23-22(31-27)12-20-19-6-5-17-11-18(28)8-9-25(17,3)24(19)21(29)13-26(20,23)4/h8-9,15-17,19-20,22-24H,5-7,10-14H2,1-4H3/t15-,16+,17+,19+,20+,22+,23+,24-,25+,26+,27-/m1/s1/i8+2.
What are the key properties of (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-oxane]-11,16-dione?
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-oxane]-11,16-dione has a molecular weight of 428.59 g/mol, XLogP of 4.96, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-oxane]-11,16-dione is sourced from PubChem (CID 10906093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).