1-[2-[(1R,1'S,3S,4S,7S,9S,10R,11S)-9-cyclohexyl-9-methyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol

C34H54O2 — CID 163101161

IUPAC1-[2-[(1R,1'S,3S,4S,7S,9S,10R,11S)-9-cyclohexyl-9-methyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol
SMILESC=C1C[C@@]2(CC[C@@H](CCC3(O)CCCCC3)C2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@@H]2[C@@H]1C[C@@]2(C)C1CCCCC1
InChIInChI=1S/C34H54O2/c1-24-20-32(18-13-25(21-32)14-19-33(35)15-7-4-8-16-33)30-34(36-30)17-9-10-26(22-34)29-28(24)23-31(29,2)27-11-5-3-6-12-27/h25-30,35H,1,3-23H2,2H3/t25-,26-,28+,29+,30-,31-,32+,34+/m0/s1
InChIKeyHCAYWULUVHVYJQ-SEJZZQETSA-N
MW494.80 g/mol
LogP8.76
Rot. Bonds4

About 1-[2-[(1R,1'S,3S,4S,7S,9S,10R,11S)-9-cyclohexyl-9-methyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol

1-[2-[(1R,1'S,3S,4S,7S,9S,10R,11S)-9-cyclohexyl-9-methyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol (PubChem CID 163101161) has the molecular formula C34H54O2 and a molecular weight of 494.80 g/mol. Its IUPAC name is 1-[2-[(1R,1'S,3S,4S,7S,9S,10R,11S)-9-cyclohexyl-9-methyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-[(1R,1'S,3S,4S,7S,9S,10R,11S)-9-cyclohexyl-9-methyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol
PubChem CID163101161
Molecular FormulaC34H54O2
Molecular Weight494.80 g/mol
Exact Mass494.41
IUPAC Name1-[2-[(1R,1'S,3S,4S,7S,9S,10R,11S)-9-cyclohexyl-9-methyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol
SMILESC=C1C[C@@]2(CC[C@@H](CCC3(O)CCCCC3)C2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@@H]2[C@@H]1C[C@@]2(C)C1CCCCC1
InChIInChI=1S/C34H54O2/c1-24-20-32(18-13-25(21-32)14-19-33(35)15-7-4-8-16-33)30-34(36-30)17-9-10-26(22-34)29-28(24)23-31(29,2)27-11-5-3-6-12-27/h25-30,35H,1,3-23H2,2H3/t25-,26-,28+,29+,30-,31-,32+,34+/m0/s1
InChIKeyHCAYWULUVHVYJQ-SEJZZQETSA-N
XLogP8.76
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.80
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[2-[(1R,1'S,3S,4S,7S,9S,10R,11S)-9-cyclohexyl-9-methyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol with MolForge

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Related Compounds

(3S,5R,8R,9R,10R,13R,14R,17S)-17-[4-[(2S)-3,3-dimethyloxiran-2-yl]but-1-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57404316
(3S,5R,8R,9R,10R,13R,14R,17S)-17-[4-[(2R)-3,3-dimethyloxiran-2-yl]but-1-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11797479
(3S,8R,10R,17S)-17-[4-(3,3-dimethyloxiran-2-yl)but-1-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 5316795
17-[4-(3,3-dimethyloxiran-2-yl)but-1-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 73105689
1-[2-(4,12,12-Trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)ethyl]cyclohexan-1-ol
CID 162824626
1-[2-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol
CID 162824627
3-(9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
CID 162825663
(3S,4aS,8aS)-3-[(1R,1'R,3S,4R,7S,10R,11S)-9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
CID 162825664
3-(4,12,12-Trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)propan-1-ol
CID 162828345
3-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]propan-1-ol
CID 162828346
3-(3,11-Dimethyl-8-methylidenespiro[4-oxatetracyclo[7.5.1.03,5.011,15]pentadecane-6,3'-cyclopentane]-1'-yl)propan-1-ol
CID 162832327
3-[(1R,1'R,3R,5S,6S,9S,11S,15R)-3,11-dimethyl-8-methylidenespiro[4-oxatetracyclo[7.5.1.03,5.011,15]pentadecane-6,3'-cyclopentane]-1'-yl]propan-1-ol
CID 162832328

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,1'S,3S,4S,7S,9S,10R,11S)-9-cyclohexyl-9-methyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-[(1R,1'S,3S,4S,7S,9S,10R,11S)-9-cyclohexyl-9-methyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol (CID 163101161) is 1-[2-[(1R,1'S,3S,4S,7S,9S,10R,11S)-9-cyclohexyl-9-methyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-[(1R,1'S,3S,4S,7S,9S,10R,11S)-9-cyclohexyl-9-methyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-[(1R,1'S,3S,4S,7S,9S,10R,11S)-9-cyclohexyl-9-methyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol is C=C1C[C@@]2(CC[C@@H](CCC3(O)CCCCC3)C2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@@H]2[C@@H]1C[C@@]2(C)C1CCCCC1.
What is the InChIKey of 1-[2-[(1R,1'S,3S,4S,7S,9S,10R,11S)-9-cyclohexyl-9-methyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol?
The InChIKey is HCAYWULUVHVYJQ-SEJZZQETSA-N. The full InChI is InChI=1S/C34H54O2/c1-24-20-32(18-13-25(21-32)14-19-33(35)15-7-4-8-16-33)30-34(36-30)17-9-10-26(22-34)29-28(24)23-31(29,2)27-11-5-3-6-12-27/h25-30,35H,1,3-23H2,2H3/t25-,26-,28+,29+,30-,31-,32+,34+/m0/s1.
What are the key properties of 1-[2-[(1R,1'S,3S,4S,7S,9S,10R,11S)-9-cyclohexyl-9-methyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol?
1-[2-[(1R,1'S,3S,4S,7S,9S,10R,11S)-9-cyclohexyl-9-methyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol has a molecular weight of 494.80 g/mol, XLogP of 8.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,1'S,3S,4S,7S,9S,10R,11S)-9-cyclohexyl-9-methyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol is sourced from PubChem (CID 163101161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).