[(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

C22H38O3 — CID 162957733

IUPAC[(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
SMILESCCO[C@@H]1C[C@H](CC[C@@]2(C)[C@H](C)CC[C@@]3(C)C(CO)=CCC[C@H]23)CO1
InChIInChI=1S/C22H38O3/c1-5-24-20-13-17(15-25-20)10-12-21(3)16(2)9-11-22(4)18(14-23)7-6-8-19(21)22/h7,16-17,19-20,23H,5-6,8-15H2,1-4H3/t16-,17+,19-,20+,21+,22+/m1/s1
InChIKeyFBKNZLADDYQBKT-OUOFTWIQSA-N
MW350.54 g/mol
LogP4.94
Rot. Bonds6

About [(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

[(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 (PubChem CID 162957733) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162957733
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name[(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
SMILESCCO[C@@H]1C[C@H](CC[C@@]2(C)[C@H](C)CC[C@@]3(C)C(CO)=CCC[C@H]23)CO1
InChIInChI=1S/C22H38O3/c1-5-24-20-13-17(15-25-20)10-12-21(3)16(2)9-11-22(4)18(14-23)7-6-8-19(21)22/h7,16-17,19-20,23H,5-6,8-15H2,1-4H3/t16-,17+,19-,20+,21+,22+/m1/s1
InChIKeyFBKNZLADDYQBKT-OUOFTWIQSA-N
XLogP4.94
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.54
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCO[C@@H]1C[C@H](CC[C@@]2(C)[C@H](C)CC[C@@]3(C)C(CO)=CCC[C@H]23)CO1.
What is the InChIKey of [(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?
The InChIKey is FBKNZLADDYQBKT-OUOFTWIQSA-N. The full InChI is InChI=1S/C22H38O3/c1-5-24-20-13-17(15-25-20)10-12-21(3)16(2)9-11-22(4)18(14-23)7-6-8-19(21)22/h7,16-17,19-20,23H,5-6,8-15H2,1-4H3/t16-,17+,19-,20+,21+,22+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 350.54 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162957733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).