(3R)-5-[(1R,4aS,5R,6S,8aS)-5-(acetyloxymethyl)-6-hydroxy-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid

C22H36O5 — CID 162948307

IUPAC(3R)-5-[(1R,4aS,5R,6S,8aS)-5-(acetyloxymethyl)-6-hydroxy-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESCC(=O)OC[C@@]1(C)[C@H]2CC=C(C)[C@@H](CC[C@@H](C)CC(=O)O)[C@]2(C)CC[C@@H]1O
InChIInChI=1S/C22H36O5/c1-14(12-20(25)26)6-8-17-15(2)7-9-18-21(17,4)11-10-19(24)22(18,5)13-27-16(3)23/h7,14,17-19,24H,6,8-13H2,1-5H3,(H,25,26)/t14-,17-,18+,19+,21+,22+/m1/s1
InChIKeyZSZKTHHMIDRZNB-AXLUGCSJSA-N
MW380.53 g/mol
LogP4.19
Rot. Bonds7

About (3R)-5-[(1R,4aS,5R,6S,8aS)-5-(acetyloxymethyl)-6-hydroxy-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid

(3R)-5-[(1R,4aS,5R,6S,8aS)-5-(acetyloxymethyl)-6-hydroxy-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (PubChem CID 162948307) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is (3R)-5-[(1R,4aS,5R,6S,8aS)-5-(acetyloxymethyl)-6-hydroxy-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(3R)-5-[(1R,4aS,5R,6S,8aS)-5-(acetyloxymethyl)-6-hydroxy-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
PubChem CID162948307
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name(3R)-5-[(1R,4aS,5R,6S,8aS)-5-(acetyloxymethyl)-6-hydroxy-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESCC(=O)OC[C@@]1(C)[C@H]2CC=C(C)[C@@H](CC[C@@H](C)CC(=O)O)[C@]2(C)CC[C@@H]1O
InChIInChI=1S/C22H36O5/c1-14(12-20(25)26)6-8-17-15(2)7-9-18-21(17,4)11-10-19(24)22(18,5)13-27-16(3)23/h7,14,17-19,24H,6,8-13H2,1-5H3,(H,25,26)/t14-,17-,18+,19+,21+,22+/m1/s1
InChIKeyZSZKTHHMIDRZNB-AXLUGCSJSA-N
XLogP4.19
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-5-[(1R,4aS,5R,6S,8aS)-5-(acetyloxymethyl)-6-hydroxy-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(1R,4aS,5R,6S,8aS)-5-(acetyloxymethyl)-6-hydroxy-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The IUPAC name of (3R)-5-[(1R,4aS,5R,6S,8aS)-5-(acetyloxymethyl)-6-hydroxy-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (CID 162948307) is (3R)-5-[(1R,4aS,5R,6S,8aS)-5-(acetyloxymethyl)-6-hydroxy-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for (3R)-5-[(1R,4aS,5R,6S,8aS)-5-(acetyloxymethyl)-6-hydroxy-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The canonical SMILES for (3R)-5-[(1R,4aS,5R,6S,8aS)-5-(acetyloxymethyl)-6-hydroxy-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is CC(=O)OC[C@@]1(C)[C@H]2CC=C(C)[C@@H](CC[C@@H](C)CC(=O)O)[C@]2(C)CC[C@@H]1O.
What is the InChIKey of (3R)-5-[(1R,4aS,5R,6S,8aS)-5-(acetyloxymethyl)-6-hydroxy-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The InChIKey is ZSZKTHHMIDRZNB-AXLUGCSJSA-N. The full InChI is InChI=1S/C22H36O5/c1-14(12-20(25)26)6-8-17-15(2)7-9-18-21(17,4)11-10-19(24)22(18,5)13-27-16(3)23/h7,14,17-19,24H,6,8-13H2,1-5H3,(H,25,26)/t14-,17-,18+,19+,21+,22+/m1/s1.
What are the key properties of (3R)-5-[(1R,4aS,5R,6S,8aS)-5-(acetyloxymethyl)-6-hydroxy-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
(3R)-5-[(1R,4aS,5R,6S,8aS)-5-(acetyloxymethyl)-6-hydroxy-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid has a molecular weight of 380.53 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(1R,4aS,5R,6S,8aS)-5-(acetyloxymethyl)-6-hydroxy-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 162948307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).