(2R,3S,4R,4aR,8aR)-8-(hydroxymethyl)-4-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol

C21H36O4 — CID 163070117

IUPAC(2R,3S,4R,4aR,8aR)-8-(hydroxymethyl)-4-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol
SMILESCO[C@H]1C[C@@H](CC[C@@]2(C)[C@H](C)[C@H](O)C[C@@]3(C)C(CO)=CCC[C@H]23)CO1
InChIInChI=1S/C21H36O4/c1-14-17(23)11-21(3)16(12-22)6-5-7-18(21)20(14,2)9-8-15-10-19(24-4)25-13-15/h6,14-15,17-19,22-23H,5,7-13H2,1-4H3/t14-,15-,17-,18-,19-,20+,21+/m1/s1
InChIKeyGOCXWVDTBKRQRK-RCCKSBRTSA-N
MW352.52 g/mol
LogP3.52
Rot. Bonds5

About (2R,3S,4R,4aR,8aR)-8-(hydroxymethyl)-4-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol

(2R,3S,4R,4aR,8aR)-8-(hydroxymethyl)-4-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol (PubChem CID 163070117) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is (2R,3S,4R,4aR,8aR)-8-(hydroxymethyl)-4-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol.

Molecular Properties

Compound Name(2R,3S,4R,4aR,8aR)-8-(hydroxymethyl)-4-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol
PubChem CID163070117
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name(2R,3S,4R,4aR,8aR)-8-(hydroxymethyl)-4-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol
SMILESCO[C@H]1C[C@@H](CC[C@@]2(C)[C@H](C)[C@H](O)C[C@@]3(C)C(CO)=CCC[C@H]23)CO1
InChIInChI=1S/C21H36O4/c1-14-17(23)11-21(3)16(12-22)6-5-7-18(21)20(14,2)9-8-15-10-19(24-4)25-13-15/h6,14-15,17-19,22-23H,5,7-13H2,1-4H3/t14-,15-,17-,18-,19-,20+,21+/m1/s1
InChIKeyGOCXWVDTBKRQRK-RCCKSBRTSA-N
XLogP3.52
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,4aR,8aR)-8-(hydroxymethyl)-4-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,4aR,8aR)-8-(hydroxymethyl)-4-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol?
The IUPAC name of (2R,3S,4R,4aR,8aR)-8-(hydroxymethyl)-4-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol (CID 163070117) is (2R,3S,4R,4aR,8aR)-8-(hydroxymethyl)-4-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol.
What is the SMILES notation for (2R,3S,4R,4aR,8aR)-8-(hydroxymethyl)-4-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol?
The canonical SMILES for (2R,3S,4R,4aR,8aR)-8-(hydroxymethyl)-4-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol is CO[C@H]1C[C@@H](CC[C@@]2(C)[C@H](C)[C@H](O)C[C@@]3(C)C(CO)=CCC[C@H]23)CO1.
What is the InChIKey of (2R,3S,4R,4aR,8aR)-8-(hydroxymethyl)-4-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol?
The InChIKey is GOCXWVDTBKRQRK-RCCKSBRTSA-N. The full InChI is InChI=1S/C21H36O4/c1-14-17(23)11-21(3)16(12-22)6-5-7-18(21)20(14,2)9-8-15-10-19(24-4)25-13-15/h6,14-15,17-19,22-23H,5,7-13H2,1-4H3/t14-,15-,17-,18-,19-,20+,21+/m1/s1.
What are the key properties of (2R,3S,4R,4aR,8aR)-8-(hydroxymethyl)-4-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol?
(2R,3S,4R,4aR,8aR)-8-(hydroxymethyl)-4-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol has a molecular weight of 352.52 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,4aR,8aR)-8-(hydroxymethyl)-4-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol is sourced from PubChem (CID 163070117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).