methyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoate

C21H34O2 — CID 163191062

IUPACmethyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoate
SMILESC=C1C=CC[C@@H]2[C@@](C)(CC[C@@H](C)CC(=O)OC)[C@H](C)CC[C@@]12C
InChIInChI=1S/C21H34O2/c1-15(14-19(22)23-6)10-12-20(4)17(3)11-13-21(5)16(2)8-7-9-18(20)21/h7-8,15,17-18H,2,9-14H2,1,3-6H3/t15-,17-,18-,20+,21+/m1/s1
InChIKeyKWNYELAPSDKCGK-WLJLVMMNSA-N
MW318.50 g/mol
LogP5.54
Rot. Bonds5

About methyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoate

methyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoate (PubChem CID 163191062) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is methyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoate
PubChem CID163191062
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Namemethyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoate
SMILESC=C1C=CC[C@@H]2[C@@](C)(CC[C@@H](C)CC(=O)OC)[C@H](C)CC[C@@]12C
InChIInChI=1S/C21H34O2/c1-15(14-19(22)23-6)10-12-20(4)17(3)11-13-21(5)16(2)8-7-9-18(20)21/h7-8,15,17-18H,2,9-14H2,1,3-6H3/t15-,17-,18-,20+,21+/m1/s1
InChIKeyKWNYELAPSDKCGK-WLJLVMMNSA-N
XLogP5.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoate?
The IUPAC name of methyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoate (CID 163191062) is methyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoate.
What is the SMILES notation for methyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoate?
The canonical SMILES for methyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoate is C=C1C=CC[C@@H]2[C@@](C)(CC[C@@H](C)CC(=O)OC)[C@H](C)CC[C@@]12C.
What is the InChIKey of methyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoate?
The InChIKey is KWNYELAPSDKCGK-WLJLVMMNSA-N. The full InChI is InChI=1S/C21H34O2/c1-15(14-19(22)23-6)10-12-20(4)17(3)11-13-21(5)16(2)8-7-9-18(20)21/h7-8,15,17-18H,2,9-14H2,1,3-6H3/t15-,17-,18-,20+,21+/m1/s1.
What are the key properties of methyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoate?
methyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoate has a molecular weight of 318.50 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoate is sourced from PubChem (CID 163191062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).