[(1S,2R,5S,8aR)-2,5-dimethyl-5-(4-methylpent-4-enyl)-1-[2-(oxan-2-yloxy)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methanol

C26H44O3 — CID 10644949

IUPAC[(1S,2R,5S,8aR)-2,5-dimethyl-5-(4-methylpent-4-enyl)-1-[2-(oxan-2-yloxy)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methanol
SMILESC=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@@]2(CO)CCOC1CCCCO1
InChIInChI=1S/C26H44O3/c1-20(2)9-7-14-25(4)15-8-10-23-22(25)13-12-21(3)26(23,19-27)16-18-29-24-11-5-6-17-28-24/h13,21,23-24,27H,1,5-12,14-19H2,2-4H3/t21-,23-,24?,25-,26+/m1/s1
InChIKeyIRWWTBTXMYPBHI-WBYLWHASSA-N
MW404.64 g/mol
LogP6.42
Rot. Bonds9

About [(1S,2R,5S,8aR)-2,5-dimethyl-5-(4-methylpent-4-enyl)-1-[2-(oxan-2-yloxy)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methanol

[(1S,2R,5S,8aR)-2,5-dimethyl-5-(4-methylpent-4-enyl)-1-[2-(oxan-2-yloxy)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methanol (PubChem CID 10644949) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is [(1S,2R,5S,8aR)-2,5-dimethyl-5-(4-methylpent-4-enyl)-1-[2-(oxan-2-yloxy)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methanol.

Molecular Properties

Compound Name[(1S,2R,5S,8aR)-2,5-dimethyl-5-(4-methylpent-4-enyl)-1-[2-(oxan-2-yloxy)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methanol
PubChem CID10644949
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Name[(1S,2R,5S,8aR)-2,5-dimethyl-5-(4-methylpent-4-enyl)-1-[2-(oxan-2-yloxy)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methanol
SMILESC=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@@]2(CO)CCOC1CCCCO1
InChIInChI=1S/C26H44O3/c1-20(2)9-7-14-25(4)15-8-10-23-22(25)13-12-21(3)26(23,19-27)16-18-29-24-11-5-6-17-28-24/h13,21,23-24,27H,1,5-12,14-19H2,2-4H3/t21-,23-,24?,25-,26+/m1/s1
InChIKeyIRWWTBTXMYPBHI-WBYLWHASSA-N
XLogP6.42
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S,8aR)-2,5-dimethyl-5-(4-methylpent-4-enyl)-1-[2-(oxan-2-yloxy)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methanol with MolForge

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Related Compounds

[(4aR,5S,6R,8aR)-5-[2-[(3S,5R)-5-ethoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 162957732
[(4aR,5S,6R,8aR)-5-[2-[(3S,5S)-5-ethoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 162957733
[(4aR,5S,6R,8aR)-5-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 163068948
[(4aR,5S,6R,8aR)-5-[2-[(3S,5S)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 163068949
(2S,3R,4S,5S,6R)-2-[2-[(2S,4aS,5S,8aS)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171356161
(2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]oxane-3,4,5-triol
CID 163009944
[(4aR,5S,6R,8aR)-5-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 163068950
Lemnaflavoside
CID 10884313
2-Oxacholesterol
CID 129725308
(1R,4R,9S,10R,13S)-13-(hydroxymethyl)-4,8,8,9-tetramethyl-11-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-10-ol
CID 25223356
2-[(4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)oxy]oxane
CID 134971521
(2S,3S,4R,5S)-2-[(2S)-2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol
CID 162918769

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,8aR)-2,5-dimethyl-5-(4-methylpent-4-enyl)-1-[2-(oxan-2-yloxy)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methanol?
The IUPAC name of [(1S,2R,5S,8aR)-2,5-dimethyl-5-(4-methylpent-4-enyl)-1-[2-(oxan-2-yloxy)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methanol (CID 10644949) is [(1S,2R,5S,8aR)-2,5-dimethyl-5-(4-methylpent-4-enyl)-1-[2-(oxan-2-yloxy)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methanol.
What is the SMILES notation for [(1S,2R,5S,8aR)-2,5-dimethyl-5-(4-methylpent-4-enyl)-1-[2-(oxan-2-yloxy)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methanol?
The canonical SMILES for [(1S,2R,5S,8aR)-2,5-dimethyl-5-(4-methylpent-4-enyl)-1-[2-(oxan-2-yloxy)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methanol is C=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@@]2(CO)CCOC1CCCCO1.
What is the InChIKey of [(1S,2R,5S,8aR)-2,5-dimethyl-5-(4-methylpent-4-enyl)-1-[2-(oxan-2-yloxy)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methanol?
The InChIKey is IRWWTBTXMYPBHI-WBYLWHASSA-N. The full InChI is InChI=1S/C26H44O3/c1-20(2)9-7-14-25(4)15-8-10-23-22(25)13-12-21(3)26(23,19-27)16-18-29-24-11-5-6-17-28-24/h13,21,23-24,27H,1,5-12,14-19H2,2-4H3/t21-,23-,24?,25-,26+/m1/s1.
What are the key properties of [(1S,2R,5S,8aR)-2,5-dimethyl-5-(4-methylpent-4-enyl)-1-[2-(oxan-2-yloxy)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methanol?
[(1S,2R,5S,8aR)-2,5-dimethyl-5-(4-methylpent-4-enyl)-1-[2-(oxan-2-yloxy)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methanol has a molecular weight of 404.64 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,8aR)-2,5-dimethyl-5-(4-methylpent-4-enyl)-1-[2-(oxan-2-yloxy)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methanol is sourced from PubChem (CID 10644949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).