methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C21H32O4 — CID 10831597

IUPACmethyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1CCC2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCC1CCOC1=O
InChIInChI=1S/C21H32O4/c1-14-6-9-17-20(2,11-5-12-21(17,3)19(23)24-4)16(14)8-7-15-10-13-25-18(15)22/h15-17H,1,5-13H2,2-4H3/t15?,16-,17?,20+,21-/m0/s1
InChIKeyTUWQIUSCTGTJKO-PBWFKKMESA-N
MW348.48 g/mol
LogP4.28
Rot. Bonds4

About methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 10831597) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID10831597
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namemethyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1CCC2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCC1CCOC1=O
InChIInChI=1S/C21H32O4/c1-14-6-9-17-20(2,11-5-12-21(17,3)19(23)24-4)16(14)8-7-15-10-13-25-18(15)22/h15-17H,1,5-13H2,2-4H3/t15?,16-,17?,20+,21-/m0/s1
InChIKeyTUWQIUSCTGTJKO-PBWFKKMESA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 10831597) is methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is C=C1CCC2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCC1CCOC1=O.
What is the InChIKey of methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is TUWQIUSCTGTJKO-PBWFKKMESA-N. The full InChI is InChI=1S/C21H32O4/c1-14-6-9-17-20(2,11-5-12-21(17,3)19(23)24-4)16(14)8-7-15-10-13-25-18(15)22/h15-17H,1,5-13H2,2-4H3/t15?,16-,17?,20+,21-/m0/s1.
What are the key properties of methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 348.48 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 10831597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).