[(2S,4aS,7R,8R,8aS)-7-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate

C22H38O4 — CID 14705358

IUPAC[(2S,4aS,7R,8R,8aS)-7-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate
SMILESC=C[C@](C)(O)CC[C@@H]1[C@@]2(C)C[C@@H](OC(C)=O)CC(C)(C)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C22H38O4/c1-8-20(5,24)11-9-18-21(6)14-16(26-15(2)23)13-19(3,4)17(21)10-12-22(18,7)25/h8,16-18,24-25H,1,9-14H2,2-7H3/t16-,17-,18+,20-,21-,22+/m0/s1
InChIKeyZUMOXPZXPUBNIO-QITMKZSESA-N
MW366.54 g/mol
LogP4.24
Rot. Bonds5

About [(2S,4aS,7R,8R,8aS)-7-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate

[(2S,4aS,7R,8R,8aS)-7-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate (PubChem CID 14705358) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is [(2S,4aS,7R,8R,8aS)-7-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2S,4aS,7R,8R,8aS)-7-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate
PubChem CID14705358
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name[(2S,4aS,7R,8R,8aS)-7-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate
SMILESC=C[C@](C)(O)CC[C@@H]1[C@@]2(C)C[C@@H](OC(C)=O)CC(C)(C)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C22H38O4/c1-8-20(5,24)11-9-18-21(6)14-16(26-15(2)23)13-19(3,4)17(21)10-12-22(18,7)25/h8,16-18,24-25H,1,9-14H2,2-7H3/t16-,17-,18+,20-,21-,22+/m0/s1
InChIKeyZUMOXPZXPUBNIO-QITMKZSESA-N
XLogP4.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S,4aS,7R,8R,8aS)-7-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4aS,7R,8R,8aS)-7-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate?
The IUPAC name of [(2S,4aS,7R,8R,8aS)-7-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate (CID 14705358) is [(2S,4aS,7R,8R,8aS)-7-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(2S,4aS,7R,8R,8aS)-7-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate?
The canonical SMILES for [(2S,4aS,7R,8R,8aS)-7-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate is C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)C[C@@H](OC(C)=O)CC(C)(C)[C@@H]2CC[C@@]1(C)O.
What is the InChIKey of [(2S,4aS,7R,8R,8aS)-7-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate?
The InChIKey is ZUMOXPZXPUBNIO-QITMKZSESA-N. The full InChI is InChI=1S/C22H38O4/c1-8-20(5,24)11-9-18-21(6)14-16(26-15(2)23)13-19(3,4)17(21)10-12-22(18,7)25/h8,16-18,24-25H,1,9-14H2,2-7H3/t16-,17-,18+,20-,21-,22+/m0/s1.
What are the key properties of [(2S,4aS,7R,8R,8aS)-7-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate?
[(2S,4aS,7R,8R,8aS)-7-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate has a molecular weight of 366.54 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aS,7R,8R,8aS)-7-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate is sourced from PubChem (CID 14705358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).