(2R,3R,6S)-2-[[(1S,2R,4S)-4-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-2-hydroxy-2-methylcyclopentyl]methyl]-3,6-dihydroxycyclohexan-1-one

C22H36O4 — CID 162949368

IUPAC(2R,3R,6S)-2-[[(1S,2R,4S)-4-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-2-hydroxy-2-methylcyclopentyl]methyl]-3,6-dihydroxycyclohexan-1-one
SMILESCC(C)=CCC/C(C)=C\[C@H]1C[C@@H](C[C@H]2C(=O)[C@@H](O)CC[C@H]2O)[C@](C)(O)C1
InChIInChI=1S/C22H36O4/c1-14(2)6-5-7-15(3)10-16-11-17(22(4,26)13-16)12-18-19(23)8-9-20(24)21(18)25/h6,10,16-20,23-24,26H,5,7-9,11-13H2,1-4H3/b15-10-/t16-,17-,18+,19+,20-,22+/m0/s1
InChIKeyARWRGDYUCCALTP-OMRMVFIQSA-N
MW364.53 g/mol
LogP3.55
Rot. Bonds6

About (2R,3R,6S)-2-[[(1S,2R,4S)-4-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-2-hydroxy-2-methylcyclopentyl]methyl]-3,6-dihydroxycyclohexan-1-one

(2R,3R,6S)-2-[[(1S,2R,4S)-4-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-2-hydroxy-2-methylcyclopentyl]methyl]-3,6-dihydroxycyclohexan-1-one (PubChem CID 162949368) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is (2R,3R,6S)-2-[[(1S,2R,4S)-4-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-2-hydroxy-2-methylcyclopentyl]methyl]-3,6-dihydroxycyclohexan-1-one.

Molecular Properties

Compound Name(2R,3R,6S)-2-[[(1S,2R,4S)-4-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-2-hydroxy-2-methylcyclopentyl]methyl]-3,6-dihydroxycyclohexan-1-one
PubChem CID162949368
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name(2R,3R,6S)-2-[[(1S,2R,4S)-4-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-2-hydroxy-2-methylcyclopentyl]methyl]-3,6-dihydroxycyclohexan-1-one
SMILESCC(C)=CCC/C(C)=C\[C@H]1C[C@@H](C[C@H]2C(=O)[C@@H](O)CC[C@H]2O)[C@](C)(O)C1
InChIInChI=1S/C22H36O4/c1-14(2)6-5-7-15(3)10-16-11-17(22(4,26)13-16)12-18-19(23)8-9-20(24)21(18)25/h6,10,16-20,23-24,26H,5,7-9,11-13H2,1-4H3/b15-10-/t16-,17-,18+,19+,20-,22+/m0/s1
InChIKeyARWRGDYUCCALTP-OMRMVFIQSA-N
XLogP3.55
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3R,6S)-2-[[(1S,2R,4S)-4-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-2-hydroxy-2-methylcyclopentyl]methyl]-3,6-dihydroxycyclohexan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one
CID 6443495
(1S,8R)-4,5-dimethoxy-2-methyl-7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 11798003
(1R,4R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methoxybicyclo[2.2.2]oct-2-ene
CID 134935064
(1R)-1-(2,6-dimethylhepta-1,5-dienyl)-8-hydroxy-2-oxaspiro[4.5]decane-3,6,9-trione
CID 123345416
(1R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione
CID 72695693
methyl 2-[7-(2,6-dimethylhepta-1,5-dienyl)-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate
CID 73025982
(4R,5R)-5-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-methylcyclopent-2-en-1-one
CID 102574886
2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetic acid
CID 91517584
N-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)adamantan-1-amine
CID 123302484
2,3,4-trihydroxy-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one
CID 72751231
[(1R,9S)-1-(2,6-dimethylhepta-1,5-dienyl)-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] cyclopentanecarboxylate
CID 123918224
2-[(2Z)-3,7-dimethylocta-2,6-dienyl]cyclohexan-1-one
CID 12619393

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6S)-2-[[(1S,2R,4S)-4-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-2-hydroxy-2-methylcyclopentyl]methyl]-3,6-dihydroxycyclohexan-1-one?
The IUPAC name of (2R,3R,6S)-2-[[(1S,2R,4S)-4-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-2-hydroxy-2-methylcyclopentyl]methyl]-3,6-dihydroxycyclohexan-1-one (CID 162949368) is (2R,3R,6S)-2-[[(1S,2R,4S)-4-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-2-hydroxy-2-methylcyclopentyl]methyl]-3,6-dihydroxycyclohexan-1-one.
What is the SMILES notation for (2R,3R,6S)-2-[[(1S,2R,4S)-4-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-2-hydroxy-2-methylcyclopentyl]methyl]-3,6-dihydroxycyclohexan-1-one?
The canonical SMILES for (2R,3R,6S)-2-[[(1S,2R,4S)-4-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-2-hydroxy-2-methylcyclopentyl]methyl]-3,6-dihydroxycyclohexan-1-one is CC(C)=CCC/C(C)=C\[C@H]1C[C@@H](C[C@H]2C(=O)[C@@H](O)CC[C@H]2O)[C@](C)(O)C1.
What is the InChIKey of (2R,3R,6S)-2-[[(1S,2R,4S)-4-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-2-hydroxy-2-methylcyclopentyl]methyl]-3,6-dihydroxycyclohexan-1-one?
The InChIKey is ARWRGDYUCCALTP-OMRMVFIQSA-N. The full InChI is InChI=1S/C22H36O4/c1-14(2)6-5-7-15(3)10-16-11-17(22(4,26)13-16)12-18-19(23)8-9-20(24)21(18)25/h6,10,16-20,23-24,26H,5,7-9,11-13H2,1-4H3/b15-10-/t16-,17-,18+,19+,20-,22+/m0/s1.
What are the key properties of (2R,3R,6S)-2-[[(1S,2R,4S)-4-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-2-hydroxy-2-methylcyclopentyl]methyl]-3,6-dihydroxycyclohexan-1-one?
(2R,3R,6S)-2-[[(1S,2R,4S)-4-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-2-hydroxy-2-methylcyclopentyl]methyl]-3,6-dihydroxycyclohexan-1-one has a molecular weight of 364.53 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6S)-2-[[(1S,2R,4S)-4-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-2-hydroxy-2-methylcyclopentyl]methyl]-3,6-dihydroxycyclohexan-1-one is sourced from PubChem (CID 162949368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).