[(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

C21H36O3 — CID 163068948

IUPAC[(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
SMILESCO[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/C21H36O3/c1-15-8-10-21(3)17(13-22)6-5-7-18(21)20(15,2)11-9-16-12-19(23-4)24-14-16/h6,15-16,18-19,22H,5,7-14H2,1-4H3/t15-,16+,18-,19-,20+,21+/m1/s1
InChIKeyQJWMWEZKMZTCAP-CBTYKJQDSA-N
MW336.52 g/mol
LogP4.55
Rot. Bonds5

About [(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

[(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 (PubChem CID 163068948) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163068948
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name[(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
SMILESCO[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/C21H36O3/c1-15-8-10-21(3)17(13-22)6-5-7-18(21)20(15,2)11-9-16-12-19(23-4)24-14-16/h6,15-16,18-19,22H,5,7-14H2,1-4H3/t15-,16+,18-,19-,20+,21+/m1/s1
InChIKeyQJWMWEZKMZTCAP-CBTYKJQDSA-N
XLogP4.55
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[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,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol?
The InChIKey is QJWMWEZKMZTCAP-CBTYKJQDSA-N. The full InChI is InChI=1S/C21H36O3/c1-15-8-10-21(3)17(13-22)6-5-7-18(21)20(15,2)11-9-16-12-19(23-4)24-14-16/h6,15-16,18-19,22H,5,7-14H2,1-4H3/t15-,16+,18-,19-,20+,21+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 336.52 g/mol, XLogP of 4.55, 5 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,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol is sourced from PubChem (CID 163068948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).