5-[(3R,5S)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]-2-methylpentan-2-ol;(3R,5S)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-one

C34H60O5 — CID 159447763

IUPAC5-[(3R,5S)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]-2-methylpentan-2-ol;(3R,5S)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-one
SMILESCC(C)(O)CCC[C@@H]1CC[C@@]2(CCCC(=O)C2)C1.CC(C)(O)CCC[C@@H]1CC[C@@]2(CCCC3(C2)OCCO3)C1
InChIInChI=1S/C18H32O3.C16H28O2/c1-16(2,19)7-3-5-15-6-10-17(13-15)8-4-9-18(14-17)20-11-12-21-18;1-15(2,18)8-3-5-13-7-10-16(11-13)9-4-6-14(17)12-16/h15,19H,3-14H2,1-2H3;13,18H,3-12H2,1-2H3/t15-,17+;13-,16+/m11/s1
InChIKeyLSYZPXQDLWXOBZ-CWKHUWAGSA-N
MW548.85 g/mol
LogP7.89
Rot. Bonds8

About 5-[(3R,5S)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]-2-methylpentan-2-ol;(3R,5S)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-one

5-[(3R,5S)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]-2-methylpentan-2-ol;(3R,5S)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-one (PubChem CID 159447763) has the molecular formula C34H60O5 and a molecular weight of 548.85 g/mol. Its IUPAC name is 5-[(3R,5S)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]-2-methylpentan-2-ol;(3R,5S)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-one.

Molecular Properties

Compound Name5-[(3R,5S)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]-2-methylpentan-2-ol;(3R,5S)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-one
PubChem CID159447763
Molecular FormulaC34H60O5
Molecular Weight548.85 g/mol
Exact Mass548.44
IUPAC Name5-[(3R,5S)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]-2-methylpentan-2-ol;(3R,5S)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-one
SMILESCC(C)(O)CCC[C@@H]1CC[C@@]2(CCCC(=O)C2)C1.CC(C)(O)CCC[C@@H]1CC[C@@]2(CCCC3(C2)OCCO3)C1
InChIInChI=1S/C18H32O3.C16H28O2/c1-16(2,19)7-3-5-15-6-10-17(13-15)8-4-9-18(14-17)20-11-12-21-18;1-15(2,18)8-3-5-13-7-10-16(11-13)9-4-6-14(17)12-16/h15,19H,3-14H2,1-2H3;13,18H,3-12H2,1-2H3/t15-,17+;13-,16+/m11/s1
InChIKeyLSYZPXQDLWXOBZ-CWKHUWAGSA-N
XLogP7.89
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.85
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(3R,5S)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]-2-methylpentan-2-ol;(3R,5S)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-one with MolForge

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Related Compounds

5-[(3R,5R)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]-2-methylpentan-2-ol;(3R,5R)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-one
CID 159447764
5-[(3R,5R)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]-2-methylpentan-2-ol
CID 58661782
trans-(1R,3R)-5-[(2Z)-2-[(3S,5R)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol
CID 58687881
(1S,3E)-3-[(2Z)-2-[(3R,5S)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-ylidene]ethylidene]cyclohexan-1-ol
CID 143238724
7,10-dioxadispiro[3.1.46.34]tridecan-2-ylmethanamine
CID 130068106
[5-[(3S,5S,9Z)-9-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]spiro[4.5]decan-3-yl]-2-methylpentan-2-yl]oxy-trimethylsilane
CID 58687890
8-(4,4,4-trifluorobutyl)-1,4-dioxaspiro[4.5]decane
CID 53252711
3-tert-butyl-3-azaspiro[5.5]undecan-10-one
CID 160927824
3-azaspiro[5.5]undecan-10-one
CID 59929925
bis(8,11-dioxa-3-azadispiro[4.1.47.35]tetradecane);oxalic acid
CID 127263574
(1R)-1-(2,10-dihydroxy-2,6,10-trimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 143298765
ethane;(3S)-3-propylspiro[4.4]nonane
CID 177054830

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5S)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]-2-methylpentan-2-ol;(3R,5S)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-one?
The IUPAC name of 5-[(3R,5S)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]-2-methylpentan-2-ol;(3R,5S)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-one (CID 159447763) is 5-[(3R,5S)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]-2-methylpentan-2-ol;(3R,5S)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-one.
What is the SMILES notation for 5-[(3R,5S)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]-2-methylpentan-2-ol;(3R,5S)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-one?
The canonical SMILES for 5-[(3R,5S)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]-2-methylpentan-2-ol;(3R,5S)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-one is CC(C)(O)CCC[C@@H]1CC[C@@]2(CCCC(=O)C2)C1.CC(C)(O)CCC[C@@H]1CC[C@@]2(CCCC3(C2)OCCO3)C1.
What is the InChIKey of 5-[(3R,5S)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]-2-methylpentan-2-ol;(3R,5S)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-one?
The InChIKey is LSYZPXQDLWXOBZ-CWKHUWAGSA-N. The full InChI is InChI=1S/C18H32O3.C16H28O2/c1-16(2,19)7-3-5-15-6-10-17(13-15)8-4-9-18(14-17)20-11-12-21-18;1-15(2,18)8-3-5-13-7-10-16(11-13)9-4-6-14(17)12-16/h15,19H,3-14H2,1-2H3;13,18H,3-12H2,1-2H3/t15-,17+;13-,16+/m11/s1.
What are the key properties of 5-[(3R,5S)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]-2-methylpentan-2-ol;(3R,5S)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-one?
5-[(3R,5S)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]-2-methylpentan-2-ol;(3R,5S)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-one has a molecular weight of 548.85 g/mol, XLogP of 7.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,5S)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]-2-methylpentan-2-ol;(3R,5S)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-one is sourced from PubChem (CID 159447763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).