ethyl (3aR,4R,6aR)-2-methoxy-3a-methyl-4-propan-2-yl-6a-prop-2-enyl-3,4,5,6-tetrahydropentalene-1-carboxylate

C19H30O3 — CID 138979912

IUPACethyl (3aR,4R,6aR)-2-methoxy-3a-methyl-4-propan-2-yl-6a-prop-2-enyl-3,4,5,6-tetrahydropentalene-1-carboxylate
SMILESC=CC[C@]12CC[C@H](C(C)C)[C@@]1(C)CC(OC)=C2C(=O)OCC
InChIInChI=1S/C19H30O3/c1-7-10-19-11-9-14(13(3)4)18(19,5)12-15(21-6)16(19)17(20)22-8-2/h7,13-14H,1,8-12H2,2-6H3/t14-,18-,19-/m1/s1
InChIKeyJZLWMSLWKHPZFO-NIKGAXFTSA-N
MW306.45 g/mol
LogP4.49
Rot. Bonds6

About ethyl (3aR,4R,6aR)-2-methoxy-3a-methyl-4-propan-2-yl-6a-prop-2-enyl-3,4,5,6-tetrahydropentalene-1-carboxylate

ethyl (3aR,4R,6aR)-2-methoxy-3a-methyl-4-propan-2-yl-6a-prop-2-enyl-3,4,5,6-tetrahydropentalene-1-carboxylate (PubChem CID 138979912) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is ethyl (3aR,4R,6aR)-2-methoxy-3a-methyl-4-propan-2-yl-6a-prop-2-enyl-3,4,5,6-tetrahydropentalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,4R,6aR)-2-methoxy-3a-methyl-4-propan-2-yl-6a-prop-2-enyl-3,4,5,6-tetrahydropentalene-1-carboxylate
PubChem CID138979912
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Nameethyl (3aR,4R,6aR)-2-methoxy-3a-methyl-4-propan-2-yl-6a-prop-2-enyl-3,4,5,6-tetrahydropentalene-1-carboxylate
SMILESC=CC[C@]12CC[C@H](C(C)C)[C@@]1(C)CC(OC)=C2C(=O)OCC
InChIInChI=1S/C19H30O3/c1-7-10-19-11-9-14(13(3)4)18(19,5)12-15(21-6)16(19)17(20)22-8-2/h7,13-14H,1,8-12H2,2-6H3/t14-,18-,19-/m1/s1
InChIKeyJZLWMSLWKHPZFO-NIKGAXFTSA-N
XLogP4.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (3aR,4R,6aR)-2-methoxy-3a-methyl-4-propan-2-yl-6a-prop-2-enyl-3,4,5,6-tetrahydropentalene-1-carboxylate with MolForge

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Related Compounds

heptyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166625374
octyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166628186
hexyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166628515
decyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166629007
heptyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate
CID 166633038
nonyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166635991
pentyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166625902
(4S,5S,8R,10E,13R)-8,11-dimethyl-5-prop-1-en-2-yl-14-oxatricyclo[11.2.1.04,8]hexadeca-1(16),10-dien-15-one
CID 15450497
Cespihypotin R
CID 25178793
[(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-10-yl]methyl acetate
CID 164615288
methyl 3-[(1R,1'S,3aR,4S,5S)-1',4-dimethyl-3'-methylidene-1'-[(1Z,2R)-1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,2'-cyclopentane]-4-yl]propanoate
CID 10624497
methyl 3-[(1R,3aR,4S,4'S,5S)-1',4,4'-trimethyl-4'-[(1Z,2R)-1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate
CID 10814525

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,4R,6aR)-2-methoxy-3a-methyl-4-propan-2-yl-6a-prop-2-enyl-3,4,5,6-tetrahydropentalene-1-carboxylate?
The IUPAC name of ethyl (3aR,4R,6aR)-2-methoxy-3a-methyl-4-propan-2-yl-6a-prop-2-enyl-3,4,5,6-tetrahydropentalene-1-carboxylate (CID 138979912) is ethyl (3aR,4R,6aR)-2-methoxy-3a-methyl-4-propan-2-yl-6a-prop-2-enyl-3,4,5,6-tetrahydropentalene-1-carboxylate.
What is the SMILES notation for ethyl (3aR,4R,6aR)-2-methoxy-3a-methyl-4-propan-2-yl-6a-prop-2-enyl-3,4,5,6-tetrahydropentalene-1-carboxylate?
The canonical SMILES for ethyl (3aR,4R,6aR)-2-methoxy-3a-methyl-4-propan-2-yl-6a-prop-2-enyl-3,4,5,6-tetrahydropentalene-1-carboxylate is C=CC[C@]12CC[C@H](C(C)C)[C@@]1(C)CC(OC)=C2C(=O)OCC.
What is the InChIKey of ethyl (3aR,4R,6aR)-2-methoxy-3a-methyl-4-propan-2-yl-6a-prop-2-enyl-3,4,5,6-tetrahydropentalene-1-carboxylate?
The InChIKey is JZLWMSLWKHPZFO-NIKGAXFTSA-N. The full InChI is InChI=1S/C19H30O3/c1-7-10-19-11-9-14(13(3)4)18(19,5)12-15(21-6)16(19)17(20)22-8-2/h7,13-14H,1,8-12H2,2-6H3/t14-,18-,19-/m1/s1.
What are the key properties of ethyl (3aR,4R,6aR)-2-methoxy-3a-methyl-4-propan-2-yl-6a-prop-2-enyl-3,4,5,6-tetrahydropentalene-1-carboxylate?
ethyl (3aR,4R,6aR)-2-methoxy-3a-methyl-4-propan-2-yl-6a-prop-2-enyl-3,4,5,6-tetrahydropentalene-1-carboxylate has a molecular weight of 306.45 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,4R,6aR)-2-methoxy-3a-methyl-4-propan-2-yl-6a-prop-2-enyl-3,4,5,6-tetrahydropentalene-1-carboxylate is sourced from PubChem (CID 138979912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).