methyl (3aS,7R,7aR)-4-methyl-7-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1H-indene-1-carboxylate

C15H24O2 — CID 10537810

IUPACmethyl (3aS,7R,7aR)-4-methyl-7-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1H-indene-1-carboxylate
SMILESCOC(=O)C1CC[C@@H]2C(C)=CC[C@H](C(C)C)[C@@H]12
InChIInChI=1S/C15H24O2/c1-9(2)11-6-5-10(3)12-7-8-13(14(11)12)15(16)17-4/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13?,14-/m1/s1
InChIKeyXIDCFAPMRXWHDZ-MVWAYNQESA-N
MW236.35 g/mol
LogP3.42
Rot. Bonds2

About methyl (3aS,7R,7aR)-4-methyl-7-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1H-indene-1-carboxylate

methyl (3aS,7R,7aR)-4-methyl-7-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1H-indene-1-carboxylate (PubChem CID 10537810) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is methyl (3aS,7R,7aR)-4-methyl-7-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1H-indene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7R,7aR)-4-methyl-7-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1H-indene-1-carboxylate
PubChem CID10537810
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Namemethyl (3aS,7R,7aR)-4-methyl-7-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1H-indene-1-carboxylate
SMILESCOC(=O)C1CC[C@@H]2C(C)=CC[C@H](C(C)C)[C@@H]12
InChIInChI=1S/C15H24O2/c1-9(2)11-6-5-10(3)12-7-8-13(14(11)12)15(16)17-4/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13?,14-/m1/s1
InChIKeyXIDCFAPMRXWHDZ-MVWAYNQESA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (3aS,7R,7aR)-4-methyl-7-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1H-indene-1-carboxylate with MolForge

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Related Compounds

Nepetalactone
CID 92770
Ethyl 5-norbornene-2-carboxylate
CID 24986
Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
nepetalactone cis-trans-form
CID 161367
4abeta,7alpha,7abeta-Nepetalactone
CID 6431022
Methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 250075
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-(4-methyl-3-penten-1-yl)-
CID 122486
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
4aalpha,7alpha,7abeta-Nepetalactone
CID 442430
Nepetalactone, 4aa,7b, 7ab
CID 6431021
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2S,3S,4S)-rel-
CID 131866362

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,7R,7aR)-4-methyl-7-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1H-indene-1-carboxylate?
The IUPAC name of methyl (3aS,7R,7aR)-4-methyl-7-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1H-indene-1-carboxylate (CID 10537810) is methyl (3aS,7R,7aR)-4-methyl-7-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1H-indene-1-carboxylate.
What is the SMILES notation for methyl (3aS,7R,7aR)-4-methyl-7-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1H-indene-1-carboxylate?
The canonical SMILES for methyl (3aS,7R,7aR)-4-methyl-7-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1H-indene-1-carboxylate is COC(=O)C1CC[C@@H]2C(C)=CC[C@H](C(C)C)[C@@H]12.
What is the InChIKey of methyl (3aS,7R,7aR)-4-methyl-7-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1H-indene-1-carboxylate?
The InChIKey is XIDCFAPMRXWHDZ-MVWAYNQESA-N. The full InChI is InChI=1S/C15H24O2/c1-9(2)11-6-5-10(3)12-7-8-13(14(11)12)15(16)17-4/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13?,14-/m1/s1.
What are the key properties of methyl (3aS,7R,7aR)-4-methyl-7-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1H-indene-1-carboxylate?
methyl (3aS,7R,7aR)-4-methyl-7-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1H-indene-1-carboxylate has a molecular weight of 236.35 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7R,7aR)-4-methyl-7-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1H-indene-1-carboxylate is sourced from PubChem (CID 10537810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).