methyl 2-[(1R,7R,8aS)-4-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulen-1-yl]acetate

C17H26O2 — CID 21159109

IUPACmethyl 2-[(1R,7R,8aS)-4-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulen-1-yl]acetate
SMILESC=C(C)[C@@H]1CCC(C)=C2CC[C@H](CC(=O)OC)[C@@H]2C1
InChIInChI=1S/C17H26O2/c1-11(2)13-6-5-12(3)15-8-7-14(16(15)9-13)10-17(18)19-4/h13-14,16H,1,5-10H2,2-4H3/t13-,14-,16+/m1/s1
InChIKeyDZEDVZLXMFNWRU-FMKPAKJESA-N
MW262.39 g/mol
LogP4.27
Rot. Bonds3

About methyl 2-[(1R,7R,8aS)-4-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulen-1-yl]acetate

methyl 2-[(1R,7R,8aS)-4-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulen-1-yl]acetate (PubChem CID 21159109) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is methyl 2-[(1R,7R,8aS)-4-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulen-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,7R,8aS)-4-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulen-1-yl]acetate
PubChem CID21159109
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Namemethyl 2-[(1R,7R,8aS)-4-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulen-1-yl]acetate
SMILESC=C(C)[C@@H]1CCC(C)=C2CC[C@H](CC(=O)OC)[C@@H]2C1
InChIInChI=1S/C17H26O2/c1-11(2)13-6-5-12(3)15-8-7-14(16(15)9-13)10-17(18)19-4/h13-14,16H,1,5-10H2,2-4H3/t13-,14-,16+/m1/s1
InChIKeyDZEDVZLXMFNWRU-FMKPAKJESA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,7R,8aS)-4-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulen-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3,8-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one
CID 89486334
(1S,3aE,8R,9aS)-1,4-dimethyl-8-prop-1-en-2-yl-1,2,3,6,7,8,9,9a-octahydrocyclopenta[8]annulen-5-one
CID 162825637
methyl 2-[2-(2-methoxy-2-oxoethyl)cycloheptyl]acetate
CID 12704967
bis[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] sulfate
CID 139659428
methyl 2-[2-(4-methylphenyl)cycloheptyl]acetate
CID 82245970
methyl 2-[(2S,4S)-4-(2-methoxy-2-oxoethyl)thietan-2-yl]acetate
CID 70342297
cis-methyl (1R,2S)-2-(2-methoxy-2-oxoethyl)cyclopropane-1-carboxylate
CID 91746697
trans-methyl (1S,2S)-2-(2-methoxy-2-oxoethyl)cyclopropane-1-carboxylate
CID 91746696
(5S,8S,8aS)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,4,5,6,7,8,8a-octahydroazulene
CID 15834756
methyl 2-[3-oxo-2-[(Z)-pent-3-enyl]cyclopentyl]acetate
CID 172720888
methyl 2-[(1S,2S)-2-butyl-3-oxocyclopentyl]acetate
CID 154944016
methyl 2-[3-(2-methoxy-2-oxoethyl)cyclopentyl]prop-2-enoate
CID 90054018

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,7R,8aS)-4-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulen-1-yl]acetate?
The IUPAC name of methyl 2-[(1R,7R,8aS)-4-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulen-1-yl]acetate (CID 21159109) is methyl 2-[(1R,7R,8aS)-4-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulen-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,7R,8aS)-4-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulen-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R,7R,8aS)-4-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulen-1-yl]acetate is C=C(C)[C@@H]1CCC(C)=C2CC[C@H](CC(=O)OC)[C@@H]2C1.
What is the InChIKey of methyl 2-[(1R,7R,8aS)-4-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulen-1-yl]acetate?
The InChIKey is DZEDVZLXMFNWRU-FMKPAKJESA-N. The full InChI is InChI=1S/C17H26O2/c1-11(2)13-6-5-12(3)15-8-7-14(16(15)9-13)10-17(18)19-4/h13-14,16H,1,5-10H2,2-4H3/t13-,14-,16+/m1/s1.
What are the key properties of methyl 2-[(1R,7R,8aS)-4-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulen-1-yl]acetate?
methyl 2-[(1R,7R,8aS)-4-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulen-1-yl]acetate has a molecular weight of 262.39 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,7R,8aS)-4-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulen-1-yl]acetate is sourced from PubChem (CID 21159109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).