[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate

C29H46O3 — CID 22296688

IUPAC[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
SMILESC=C(C)CCC1O[C@H]2C[C@H]3[C@@H]4CCC5CC(OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
InChIInChI=1S/C29H46O3/c1-17(2)7-10-25-18(3)27-26(32-25)16-24-22-9-8-20-15-21(31-19(4)30)11-13-28(20,5)23(22)12-14-29(24,27)6/h18,20-27H,1,7-16H2,2-6H3/t18-,20?,21?,22-,23+,24+,25?,26+,27+,28+,29+/m1/s1
InChIKeyPZOPBAJBWUHJQE-KELMVPJOSA-N
MW442.68 g/mol
LogP6.95
Rot. Bonds4

About [(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate

[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate (PubChem CID 22296688) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is [(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
PubChem CID22296688
Molecular FormulaC29H46O3
Molecular Weight442.68 g/mol
Exact Mass442.34
IUPAC Name[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
SMILESC=C(C)CCC1O[C@H]2C[C@H]3[C@@H]4CCC5CC(OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
InChIInChI=1S/C29H46O3/c1-17(2)7-10-25-18(3)27-26(32-25)16-24-22-9-8-20-15-21(31-19(4)30)11-13-28(20,5)23(22)12-14-29(24,27)6/h18,20-27H,1,7-16H2,2-6H3/t18-,20?,21?,22-,23+,24+,25?,26+,27+,28+,29+/m1/s1
InChIKeyPZOPBAJBWUHJQE-KELMVPJOSA-N
XLogP6.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate with MolForge

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Related Compounds

[7,9,13-trimethyl-6-(3-oxobutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 633534
[(1R,2S,4S,6S,7R,8R,9S,12S,13S,16S,18S)-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 99576053
[(1S,2S,4S,6R,7S,8S,9S,12R,13S,16S,18S)-6-[(3R)-4-(diacetylamino)-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 163070698
[(1R,2S,4S,6R,7S,8R,9S,10R,12S,13S,16S,18S)-16-acetyloxy-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate
CID 11410432
[(1R,2S,4S,7S,8R,9S,12S,13S,16R,18R)-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 101432193
ethane;[(7S)-6-ethenyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] ethyl carbonate
CID 142053811
[(3R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154127885
(4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]-16-yl) acetate
CID 72637171
[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 5351482
[(1R,2S,4S,5'R,6R,7R,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 99568040
[(4S,6R,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 160922806
[(1R,2S,3'R,4S,4'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-bromo-3'-(bromomethyl)-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-16-yl] acetate
CID 102113698

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate?
The IUPAC name of [(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate (CID 22296688) is [(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate.
What is the SMILES notation for [(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate?
The canonical SMILES for [(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate is C=C(C)CCC1O[C@H]2C[C@H]3[C@@H]4CCC5CC(OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C.
What is the InChIKey of [(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate?
The InChIKey is PZOPBAJBWUHJQE-KELMVPJOSA-N. The full InChI is InChI=1S/C29H46O3/c1-17(2)7-10-25-18(3)27-26(32-25)16-24-22-9-8-20-15-21(31-19(4)30)11-13-28(20,5)23(22)12-14-29(24,27)6/h18,20-27H,1,7-16H2,2-6H3/t18-,20?,21?,22-,23+,24+,25?,26+,27+,28+,29+/m1/s1.
What are the key properties of [(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate?
[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate has a molecular weight of 442.68 g/mol, XLogP of 6.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate is sourced from PubChem (CID 22296688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).