(7S,8R,9S,13S)-5',7,9,10,13,16-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]

C29H48O2 — CID 71088901

IUPAC(7S,8R,9S,13S)-5',7,9,10,13,16-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]
SMILESCC1CCC2(OC1)OC1CC3C4CCC5CC(C)CC[C@]5(C)C4CC(C)[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C29H48O2/c1-17-9-11-27(5)21(13-17)7-8-22-23(27)14-19(3)28(6)24(22)15-25-26(28)20(4)29(31-25)12-10-18(2)16-30-29/h17-26H,7-16H2,1-6H3/t17?,18?,19?,20-,21?,22?,23?,24?,25?,26-,27-,28-,29?/m0/s1
InChIKeyFWFYLWHIIYPDEB-KJAAROAUSA-N
MW428.70 g/mol
LogP7.32
Rot. Bonds

About (7S,8R,9S,13S)-5',7,9,10,13,16-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]

(7S,8R,9S,13S)-5',7,9,10,13,16-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane] (PubChem CID 71088901) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is (7S,8R,9S,13S)-5',7,9,10,13,16-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane].

Molecular Properties

Compound Name(7S,8R,9S,13S)-5',7,9,10,13,16-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]
PubChem CID71088901
Molecular FormulaC29H48O2
Molecular Weight428.70 g/mol
Exact Mass428.37
IUPAC Name(7S,8R,9S,13S)-5',7,9,10,13,16-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]
SMILESCC1CCC2(OC1)OC1CC3C4CCC5CC(C)CC[C@]5(C)C4CC(C)[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C29H48O2/c1-17-9-11-27(5)21(13-17)7-8-22-23(27)14-19(3)28(6)24(22)15-25-26(28)20(4)29(31-25)12-10-18(2)16-30-29/h17-26H,7-16H2,1-6H3/t17?,18?,19?,20-,21?,22?,23?,24?,25?,26-,27-,28-,29?/m0/s1
InChIKeyFWFYLWHIIYPDEB-KJAAROAUSA-N
XLogP7.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (7S,8R,9S,13S)-5',7,9,10,13,16-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane] with MolForge

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Related Compounds

(7S,9S,13S)-5',7,9,13,16-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-ol
CID 58793746
(1S,2R,4S,5'R,6R,7S,8R,9S,10S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,16-diol
CID 162926933
(1R,2R,4S,5'S,6R,7S,8R,9S,10S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,16-diol
CID 162926938
(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
(5'S,9S,13S,16S)-16-chloro-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]
CID 46946758
(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,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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (7S,8R,9S,13S)-5',7,9,10,13,16-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]?
The IUPAC name of (7S,8R,9S,13S)-5',7,9,10,13,16-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane] (CID 71088901) is (7S,8R,9S,13S)-5',7,9,10,13,16-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane].
What is the SMILES notation for (7S,8R,9S,13S)-5',7,9,10,13,16-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]?
The canonical SMILES for (7S,8R,9S,13S)-5',7,9,10,13,16-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane] is CC1CCC2(OC1)OC1CC3C4CCC5CC(C)CC[C@]5(C)C4CC(C)[C@]3(C)[C@H]1[C@@H]2C.
What is the InChIKey of (7S,8R,9S,13S)-5',7,9,10,13,16-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]?
The InChIKey is FWFYLWHIIYPDEB-KJAAROAUSA-N. The full InChI is InChI=1S/C29H48O2/c1-17-9-11-27(5)21(13-17)7-8-22-23(27)14-19(3)28(6)24(22)15-25-26(28)20(4)29(31-25)12-10-18(2)16-30-29/h17-26H,7-16H2,1-6H3/t17?,18?,19?,20-,21?,22?,23?,24?,25?,26-,27-,28-,29?/m0/s1.
What are the key properties of (7S,8R,9S,13S)-5',7,9,10,13,16-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]?
(7S,8R,9S,13S)-5',7,9,10,13,16-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane] has a molecular weight of 428.70 g/mol, XLogP of 7.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,9S,13S)-5',7,9,10,13,16-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane] is sourced from PubChem (CID 71088901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).