[2-[(2R,5R,6R,11S)-5-[(2R)-6-acetyloxyoctan-2-yl]-2,6,10,10-tetramethyl-14-oxatetracyclo[7.4.1.01,9.02,6]tetradecan-11-yl]-2-methylpropyl] acetate

C33H56O5 — CID 169089009

IUPAC[2-[(2R,5R,6R,11S)-5-[(2R)-6-acetyloxyoctan-2-yl]-2,6,10,10-tetramethyl-14-oxatetracyclo[7.4.1.01,9.02,6]tetradecan-11-yl]-2-methylpropyl] acetate
SMILESCCC(CCC[C@@H](C)[C@H]1CC[C@@]2(C)C34CC[C@@H](C(C)(C)COC(C)=O)C(C)(C)C3(CC[C@]12C)O4)OC(C)=O
InChIInChI=1S/C33H56O5/c1-11-25(37-24(4)35)14-12-13-22(2)26-15-17-31(10)30(26,9)19-20-32-29(7,8)27(16-18-33(31,32)38-32)28(5,6)21-36-23(3)34/h22,25-27H,11-21H2,1-10H3/t22-,25?,26-,27+,30-,31-,32?,33?/m1/s1
InChIKeyMMGGTNMNLSUNFG-BWXZTVQGSA-N
MW532.81 g/mol
LogP7.88
Rot. Bonds10

About [2-[(2R,5R,6R,11S)-5-[(2R)-6-acetyloxyoctan-2-yl]-2,6,10,10-tetramethyl-14-oxatetracyclo[7.4.1.01,9.02,6]tetradecan-11-yl]-2-methylpropyl] acetate

[2-[(2R,5R,6R,11S)-5-[(2R)-6-acetyloxyoctan-2-yl]-2,6,10,10-tetramethyl-14-oxatetracyclo[7.4.1.01,9.02,6]tetradecan-11-yl]-2-methylpropyl] acetate (PubChem CID 169089009) has the molecular formula C33H56O5 and a molecular weight of 532.81 g/mol. Its IUPAC name is [2-[(2R,5R,6R,11S)-5-[(2R)-6-acetyloxyoctan-2-yl]-2,6,10,10-tetramethyl-14-oxatetracyclo[7.4.1.01,9.02,6]tetradecan-11-yl]-2-methylpropyl] acetate.

Molecular Properties

Compound Name[2-[(2R,5R,6R,11S)-5-[(2R)-6-acetyloxyoctan-2-yl]-2,6,10,10-tetramethyl-14-oxatetracyclo[7.4.1.01,9.02,6]tetradecan-11-yl]-2-methylpropyl] acetate
PubChem CID169089009
Molecular FormulaC33H56O5
Molecular Weight532.81 g/mol
Exact Mass532.41
IUPAC Name[2-[(2R,5R,6R,11S)-5-[(2R)-6-acetyloxyoctan-2-yl]-2,6,10,10-tetramethyl-14-oxatetracyclo[7.4.1.01,9.02,6]tetradecan-11-yl]-2-methylpropyl] acetate
SMILESCCC(CCC[C@@H](C)[C@H]1CC[C@@]2(C)C34CC[C@@H](C(C)(C)COC(C)=O)C(C)(C)C3(CC[C@]12C)O4)OC(C)=O
InChIInChI=1S/C33H56O5/c1-11-25(37-24(4)35)14-12-13-22(2)26-15-17-31(10)30(26,9)19-20-32-29(7,8)27(16-18-33(31,32)38-32)28(5,6)21-36-23(3)34/h22,25-27H,11-21H2,1-10H3/t22-,25?,26-,27+,30-,31-,32?,33?/m1/s1
InChIKeyMMGGTNMNLSUNFG-BWXZTVQGSA-N
XLogP7.88
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.81
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [2-[(2R,5R,6R,11S)-5-[(2R)-6-acetyloxyoctan-2-yl]-2,6,10,10-tetramethyl-14-oxatetracyclo[7.4.1.01,9.02,6]tetradecan-11-yl]-2-methylpropyl] acetate with MolForge

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

Launch Full Analysis

Related Compounds

[(1S,2S,5S,7S,10R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-6-methylheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-yl] acetate
CID 99575996
[2-hydroxy-6-[(2S,5S,7S,11R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-14-yl]-2-methylheptan-3-yl] acetate
CID 118656436
methyl 2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-5-oxo-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-4-carboxylate
CID 75746753
2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one
CID 4281168
[(3S,5R,10S,13R,14S,17R)-17-[(2R)-6-acetyloxyoctan-2-yl]-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 169089015
[(3S)-nonan-3-yl] acetate
CID 76967958
[2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 159029949
8-hydroxyoctan-3-yl acetate
CID 101015615
[(1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 14060399
[2-hydroxy-6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylheptan-3-yl] acetate
CID 162899131
[9,17-dibromo-2,6,6,11,15-pentamethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-yl] acetate
CID 4868298
[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutyl] acetate
CID 134934783

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,5R,6R,11S)-5-[(2R)-6-acetyloxyoctan-2-yl]-2,6,10,10-tetramethyl-14-oxatetracyclo[7.4.1.01,9.02,6]tetradecan-11-yl]-2-methylpropyl] acetate?
The IUPAC name of [2-[(2R,5R,6R,11S)-5-[(2R)-6-acetyloxyoctan-2-yl]-2,6,10,10-tetramethyl-14-oxatetracyclo[7.4.1.01,9.02,6]tetradecan-11-yl]-2-methylpropyl] acetate (CID 169089009) is [2-[(2R,5R,6R,11S)-5-[(2R)-6-acetyloxyoctan-2-yl]-2,6,10,10-tetramethyl-14-oxatetracyclo[7.4.1.01,9.02,6]tetradecan-11-yl]-2-methylpropyl] acetate.
What is the SMILES notation for [2-[(2R,5R,6R,11S)-5-[(2R)-6-acetyloxyoctan-2-yl]-2,6,10,10-tetramethyl-14-oxatetracyclo[7.4.1.01,9.02,6]tetradecan-11-yl]-2-methylpropyl] acetate?
The canonical SMILES for [2-[(2R,5R,6R,11S)-5-[(2R)-6-acetyloxyoctan-2-yl]-2,6,10,10-tetramethyl-14-oxatetracyclo[7.4.1.01,9.02,6]tetradecan-11-yl]-2-methylpropyl] acetate is CCC(CCC[C@@H](C)[C@H]1CC[C@@]2(C)C34CC[C@@H](C(C)(C)COC(C)=O)C(C)(C)C3(CC[C@]12C)O4)OC(C)=O.
What is the InChIKey of [2-[(2R,5R,6R,11S)-5-[(2R)-6-acetyloxyoctan-2-yl]-2,6,10,10-tetramethyl-14-oxatetracyclo[7.4.1.01,9.02,6]tetradecan-11-yl]-2-methylpropyl] acetate?
The InChIKey is MMGGTNMNLSUNFG-BWXZTVQGSA-N. The full InChI is InChI=1S/C33H56O5/c1-11-25(37-24(4)35)14-12-13-22(2)26-15-17-31(10)30(26,9)19-20-32-29(7,8)27(16-18-33(31,32)38-32)28(5,6)21-36-23(3)34/h22,25-27H,11-21H2,1-10H3/t22-,25?,26-,27+,30-,31-,32?,33?/m1/s1.
What are the key properties of [2-[(2R,5R,6R,11S)-5-[(2R)-6-acetyloxyoctan-2-yl]-2,6,10,10-tetramethyl-14-oxatetracyclo[7.4.1.01,9.02,6]tetradecan-11-yl]-2-methylpropyl] acetate?
[2-[(2R,5R,6R,11S)-5-[(2R)-6-acetyloxyoctan-2-yl]-2,6,10,10-tetramethyl-14-oxatetracyclo[7.4.1.01,9.02,6]tetradecan-11-yl]-2-methylpropyl] acetate has a molecular weight of 532.81 g/mol, XLogP of 7.88, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,5R,6R,11S)-5-[(2R)-6-acetyloxyoctan-2-yl]-2,6,10,10-tetramethyl-14-oxatetracyclo[7.4.1.01,9.02,6]tetradecan-11-yl]-2-methylpropyl] acetate is sourced from PubChem (CID 169089009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).