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

C27H44O3 — CID 163662074

IUPAC(1S,2S,4S,6R,7S,8R,9S,12R,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-12-ol
SMILESCC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@@]4(O)CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C27H44O3/c1-17-10-12-27(29-16-17)18(2)23-22(30-27)15-21-20-9-8-19-7-5-6-11-25(19,4)26(20,28)14-13-24(21,23)3/h17-23,28H,5-16H2,1-4H3/t17?,18-,19?,20-,21-,22-,23-,24-,25-,26+,27+/m0/s1
InChIKeyANIJQYFPNQBXBC-RTRAUATCSA-N
MW416.65 g/mol
LogP5.94
Rot. Bonds

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

(1S,2S,4S,6R,7S,8R,9S,12R,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-12-ol (PubChem CID 163662074) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is (1S,2S,4S,6R,7S,8R,9S,12R,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-12-ol.

Molecular Properties

Compound Name(1S,2S,4S,6R,7S,8R,9S,12R,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-12-ol
PubChem CID163662074
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name(1S,2S,4S,6R,7S,8R,9S,12R,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-12-ol
SMILESCC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@@]4(O)CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C27H44O3/c1-17-10-12-27(29-16-17)18(2)23-22(30-27)15-21-20-9-8-19-7-5-6-11-25(19,4)26(20,28)14-13-24(21,23)3/h17-23,28H,5-16H2,1-4H3/t17?,18-,19?,20-,21-,22-,23-,24-,25-,26+,27+/m0/s1
InChIKeyANIJQYFPNQBXBC-RTRAUATCSA-N
XLogP5.94
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(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
(1R,2S,4S,5'S,6R,7S,8R,9S,10S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-ol
CID 99600373
(5'R,6R,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 162674169
(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
(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 124519017
(1R,2S,4S,5'R,6R,7S,8R,9S,12R,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 9349501
(1R,2S,4R,5'S,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 99564848
(1R,2R,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 162922801
(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
(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 91746463

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,6R,7S,8R,9S,12R,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-12-ol?
The IUPAC name of (1S,2S,4S,6R,7S,8R,9S,12R,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-12-ol (CID 163662074) is (1S,2S,4S,6R,7S,8R,9S,12R,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-12-ol.
What is the SMILES notation for (1S,2S,4S,6R,7S,8R,9S,12R,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-12-ol?
The canonical SMILES for (1S,2S,4S,6R,7S,8R,9S,12R,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-12-ol is CC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@@]4(O)CC[C@]3(C)[C@H]1[C@@H]2C.
What is the InChIKey of (1S,2S,4S,6R,7S,8R,9S,12R,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-12-ol?
The InChIKey is ANIJQYFPNQBXBC-RTRAUATCSA-N. The full InChI is InChI=1S/C27H44O3/c1-17-10-12-27(29-16-17)18(2)23-22(30-27)15-21-20-9-8-19-7-5-6-11-25(19,4)26(20,28)14-13-24(21,23)3/h17-23,28H,5-16H2,1-4H3/t17?,18-,19?,20-,21-,22-,23-,24-,25-,26+,27+/m0/s1.
What are the key properties of (1S,2S,4S,6R,7S,8R,9S,12R,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-12-ol?
(1S,2S,4S,6R,7S,8R,9S,12R,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-12-ol has a molecular weight of 416.65 g/mol, XLogP of 5.94, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,6R,7S,8R,9S,12R,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-12-ol is sourced from PubChem (CID 163662074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).