(1S)-1-[5-hydroxy-5-[4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-1-en-2-yl]-2-methyloxolan-2-yl]ethane-1,2-diol

C20H36O5 — CID 162816892

IUPAC(1S)-1-[5-hydroxy-5-[4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-1-en-2-yl]-2-methyloxolan-2-yl]ethane-1,2-diol
SMILESC=C(CCC1C(C)(C)CCCC1(C)O)C1(O)CCC(C)([C@@H](O)CO)O1
InChIInChI=1S/C20H36O5/c1-14(20(24)12-11-19(5,25-20)16(22)13-21)7-8-15-17(2,3)9-6-10-18(15,4)23/h15-16,21-24H,1,6-13H2,2-5H3/t15?,16-,18?,19?,20?/m0/s1
InChIKeyRIFYQCYKHQDXDN-OHJGJUJKSA-N
MW356.50 g/mol
LogP2.51
Rot. Bonds6

About (1S)-1-[5-hydroxy-5-[4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-1-en-2-yl]-2-methyloxolan-2-yl]ethane-1,2-diol

(1S)-1-[5-hydroxy-5-[4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-1-en-2-yl]-2-methyloxolan-2-yl]ethane-1,2-diol (PubChem CID 162816892) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is (1S)-1-[5-hydroxy-5-[4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-1-en-2-yl]-2-methyloxolan-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[5-hydroxy-5-[4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-1-en-2-yl]-2-methyloxolan-2-yl]ethane-1,2-diol
PubChem CID162816892
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Name(1S)-1-[5-hydroxy-5-[4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-1-en-2-yl]-2-methyloxolan-2-yl]ethane-1,2-diol
SMILESC=C(CCC1C(C)(C)CCCC1(C)O)C1(O)CCC(C)([C@@H](O)CO)O1
InChIInChI=1S/C20H36O5/c1-14(20(24)12-11-19(5,25-20)16(22)13-21)7-8-15-17(2,3)9-6-10-18(15,4)23/h15-16,21-24H,1,6-13H2,2-5H3/t15?,16-,18?,19?,20?/m0/s1
InChIKeyRIFYQCYKHQDXDN-OHJGJUJKSA-N
XLogP2.51
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2S)-1,3,3-trimethyl-2-(3-methylbut-3-enyl)cyclohexan-1-ol
CID 132523465
cis-(1S,2S)-1,3,3-trimethyl-2-prop-2-enylcyclohexan-1-ol
CID 101364468
(2R)-4-[(1S,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]-2-methylbutanoic acid
CID 11053833
(1S)-1-[(2R,3aR,8aS)-2,5,5,8a-tetramethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-yl]ethane-1,2-diol
CID 10912204
2-ethyl-1,1,3-trimethyl-3-propan-2-ylcyclohexane
CID 144667532
(2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 91747195
(1R,2R,4aS,8aS)-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 11107904
(2S)-2-[(E)-6-(furan-3-yl)-3-methylhex-3-enyl]-1,3,3-trimethylcyclohexan-1-ol
CID 5387251
2,5,5,8a-tetramethyl-1-(2-methylpropyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 162276385
1-(2-methyl-5-prop-2-ynyloxolan-2-yl)ethane-1,2-diol
CID 130143934
2-(3-hydroxyhex-1-enyl)-1,3,3-trimethylcyclohexan-1-ol
CID 54545541
(1S,2S,4aR,8aR)-1-[(Z)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 38346537

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-hydroxy-5-[4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-1-en-2-yl]-2-methyloxolan-2-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[5-hydroxy-5-[4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-1-en-2-yl]-2-methyloxolan-2-yl]ethane-1,2-diol (CID 162816892) is (1S)-1-[5-hydroxy-5-[4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-1-en-2-yl]-2-methyloxolan-2-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[5-hydroxy-5-[4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-1-en-2-yl]-2-methyloxolan-2-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[5-hydroxy-5-[4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-1-en-2-yl]-2-methyloxolan-2-yl]ethane-1,2-diol is C=C(CCC1C(C)(C)CCCC1(C)O)C1(O)CCC(C)([C@@H](O)CO)O1.
What is the InChIKey of (1S)-1-[5-hydroxy-5-[4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-1-en-2-yl]-2-methyloxolan-2-yl]ethane-1,2-diol?
The InChIKey is RIFYQCYKHQDXDN-OHJGJUJKSA-N. The full InChI is InChI=1S/C20H36O5/c1-14(20(24)12-11-19(5,25-20)16(22)13-21)7-8-15-17(2,3)9-6-10-18(15,4)23/h15-16,21-24H,1,6-13H2,2-5H3/t15?,16-,18?,19?,20?/m0/s1.
What are the key properties of (1S)-1-[5-hydroxy-5-[4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-1-en-2-yl]-2-methyloxolan-2-yl]ethane-1,2-diol?
(1S)-1-[5-hydroxy-5-[4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-1-en-2-yl]-2-methyloxolan-2-yl]ethane-1,2-diol has a molecular weight of 356.50 g/mol, XLogP of 2.51, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-hydroxy-5-[4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-1-en-2-yl]-2-methyloxolan-2-yl]ethane-1,2-diol is sourced from PubChem (CID 162816892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).