(1R,2S,4S,7S,8R,9S,12S,13S,18R)-16-tert-butyl-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]

C32H54O — CID 155381837

IUPAC(1R,2S,4S,7S,8R,9S,12S,13S,18R)-16-tert-butyl-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]
SMILESCC1CCC2(CC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5CC(C(C)(C)C)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C32H54O/c1-20-10-16-32(17-11-20)21(2)28-27(33-32)19-26-24-9-8-23-18-22(29(3,4)5)12-14-30(23,6)25(24)13-15-31(26,28)7/h20-28H,8-19H2,1-7H3/t20?,21-,22?,23+,24+,25-,26-,27-,28-,30-,31-,32?/m0/s1
InChIKeyYWYGPUWRDSYGRP-LRQHCOMOSA-N
MW454.78 g/mol
LogP8.90
Rot. Bonds

About (1R,2S,4S,7S,8R,9S,12S,13S,18R)-16-tert-butyl-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]

(1R,2S,4S,7S,8R,9S,12S,13S,18R)-16-tert-butyl-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane] (PubChem CID 155381837) has the molecular formula C32H54O and a molecular weight of 454.78 g/mol. Its IUPAC name is (1R,2S,4S,7S,8R,9S,12S,13S,18R)-16-tert-butyl-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane].

Molecular Properties

Compound Name(1R,2S,4S,7S,8R,9S,12S,13S,18R)-16-tert-butyl-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]
PubChem CID155381837
Molecular FormulaC32H54O
Molecular Weight454.78 g/mol
Exact Mass454.42
IUPAC Name(1R,2S,4S,7S,8R,9S,12S,13S,18R)-16-tert-butyl-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]
SMILESCC1CCC2(CC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5CC(C(C)(C)C)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C32H54O/c1-20-10-16-32(17-11-20)21(2)28-27(33-32)19-26-24-9-8-23-18-22(29(3,4)5)12-14-30(23,6)25(24)13-15-31(26,28)7/h20-28H,8-19H2,1-7H3/t20?,21-,22?,23+,24+,25-,26-,27-,28-,30-,31-,32?/m0/s1
InChIKeyYWYGPUWRDSYGRP-LRQHCOMOSA-N
XLogP8.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.78
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,2S,4S,7S,8R,9S,12S,13S,18R)-16-tert-butyl-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane] with MolForge

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Related Compounds

(4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]-16-yl) acetate
CID 72637171
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13,16-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]
CID 176807201
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13,16-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]
CID 176806727
(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,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
(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
CID 6713949
(1S,2R,4R,5'R,6R,7R,8S,9R,12R,13R,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
CID 154828115
(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,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
CID 5321368
(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
(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
(1R,2R,4R,5'R,6R,7S,8S,9S,12R,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
CID 125036664

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,7S,8R,9S,12S,13S,18R)-16-tert-butyl-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]?
The IUPAC name of (1R,2S,4S,7S,8R,9S,12S,13S,18R)-16-tert-butyl-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane] (CID 155381837) is (1R,2S,4S,7S,8R,9S,12S,13S,18R)-16-tert-butyl-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane].
What is the SMILES notation for (1R,2S,4S,7S,8R,9S,12S,13S,18R)-16-tert-butyl-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]?
The canonical SMILES for (1R,2S,4S,7S,8R,9S,12S,13S,18R)-16-tert-butyl-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane] is CC1CCC2(CC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5CC(C(C)(C)C)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.
What is the InChIKey of (1R,2S,4S,7S,8R,9S,12S,13S,18R)-16-tert-butyl-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]?
The InChIKey is YWYGPUWRDSYGRP-LRQHCOMOSA-N. The full InChI is InChI=1S/C32H54O/c1-20-10-16-32(17-11-20)21(2)28-27(33-32)19-26-24-9-8-23-18-22(29(3,4)5)12-14-30(23,6)25(24)13-15-31(26,28)7/h20-28H,8-19H2,1-7H3/t20?,21-,22?,23+,24+,25-,26-,27-,28-,30-,31-,32?/m0/s1.
What are the key properties of (1R,2S,4S,7S,8R,9S,12S,13S,18R)-16-tert-butyl-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]?
(1R,2S,4S,7S,8R,9S,12S,13S,18R)-16-tert-butyl-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane] has a molecular weight of 454.78 g/mol, XLogP of 8.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,7S,8R,9S,12S,13S,18R)-16-tert-butyl-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane] is sourced from PubChem (CID 155381837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).