(1R,2S,4S,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one

C27H42O3 — CID 56978869

IUPAC(1R,2S,4S,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
SMILESCC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)C5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C27H42O3/c1-16-8-12-27(29-15-16)17(2)24-23(30-27)14-21-18-13-22(28)20-7-5-6-10-25(20,3)19(18)9-11-26(21,24)4/h16-21,23-24H,5-15H2,1-4H3/t16?,17-,18+,19-,20?,21-,23-,24-,25+,26-,27+/m0/s1
InChIKeyGDYOHNPSZXFUIG-DSPLKWTLSA-N
MW414.63 g/mol
LogP6.00
Rot. Bonds

About (1R,2S,4S,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one

(1R,2S,4S,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one (PubChem CID 56978869) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is (1R,2S,4S,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one.

Molecular Properties

Compound Name(1R,2S,4S,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
PubChem CID56978869
Molecular FormulaC27H42O3
Molecular Weight414.63 g/mol
Exact Mass414.31
IUPAC Name(1R,2S,4S,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
SMILESCC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)C5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C27H42O3/c1-16-8-12-27(29-15-16)17(2)24-23(30-27)14-21-18-13-22(28)20-7-5-6-10-25(20,3)19(18)9-11-26(21,24)4/h16-21,23-24H,5-15H2,1-4H3/t16?,17-,18+,19-,20?,21-,23-,24-,25+,26-,27+/m0/s1
InChIKeyGDYOHNPSZXFUIG-DSPLKWTLSA-N
XLogP6.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2S,4S,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one with MolForge

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Related Compounds

(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S,16R,18R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
CID 70298790
(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
(4S,5'R,6R,7S,8R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-amine
CID 70992032
(1S,2S,4S,6R,7S,8R,9S,12S,13R,18R,20S)-5',7,9,13-tetramethylspiro[5,19-dioxahexacyclo[10.9.0.02,9.04,8.013,18.018,20]henicosane-6,2'-oxane]
CID 137446039
(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
(1S,2R,4S,5'R,6R,7S,8S,9S,12R,13R,16R,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-diol
CID 124904322
(5'R,6R,7S,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]
CID 23265642
[(5'S,6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] dihydrogen phosphate
CID 10413500
(7S,9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 58361943
(4R,5'R,6R,7S,8R,9S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 45052330
(5'R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 24944379
(5'R,6R,7S,9S,13S,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 10223671

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one?
The IUPAC name of (1R,2S,4S,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one (CID 56978869) is (1R,2S,4S,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one.
What is the SMILES notation for (1R,2S,4S,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one?
The canonical SMILES for (1R,2S,4S,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one is CC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)C5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.
What is the InChIKey of (1R,2S,4S,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one?
The InChIKey is GDYOHNPSZXFUIG-DSPLKWTLSA-N. The full InChI is InChI=1S/C27H42O3/c1-16-8-12-27(29-15-16)17(2)24-23(30-27)14-21-18-13-22(28)20-7-5-6-10-25(20,3)19(18)9-11-26(21,24)4/h16-21,23-24H,5-15H2,1-4H3/t16?,17-,18+,19-,20?,21-,23-,24-,25+,26-,27+/m0/s1.
What are the key properties of (1R,2S,4S,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one?
(1R,2S,4S,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one has a molecular weight of 414.63 g/mol, XLogP of 6.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one is sourced from PubChem (CID 56978869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).